<filename>latex/ref.bib
@article{Shi2009,
abstract = {By using first-principles tight-binding electronic structure calculation and Boltzmann transport equation, we investigate the size dependence of thermoelectric properties of siliconnanowires (SiNWs). With cross section area increasing, the electrical conductivity increases slowly, while the Seebeck coefficient reduces remarkably. This leads to a quick reduction of cooling power factor with diameter. Moreover, the figure of merit also decreases with transverse size. Our results demonstrate that in thermoelectric application, NW with small diameter is preferred. We also predict that isotopic doping can increase the value of Z T significantly. With 50{\%} S 29 i doping ( S 28 i 0.5 S 29 i 0.5 NW ) , the Z T can be increased by 31{\%}.},
archivePrefix = {arXiv},
arxivId = {0908.1609},
author = {<NAME> and <NAME> and <NAME> <NAME>},
doi = {10.1063/1.3204005},
eprint = {0908.1609},
isbn = {0003-6951},
issn = {00036951},
journal = {Applied Physics Letters},
mendeley-groups = {!paper{\_}multisi},
number = {6},
title = {{Size dependent thermoelectric properties of silicon nanowires}},
volume = {95},
year = {2009}
}
@article{Kumagai2007Development,
abstract = {The Tersoff potential is one of the most widely used interatomic potentials for silicon. However, its poor description of the elastic constants and melting point of diamond silicon is well known. In this research, three bond-order type interatomic potentials have been developed: the first one is fitted to the elastic constants by employing the Tersoff potential function form, the second one is fitted to both the elastic constants and melting point by employing the Tersoff potential function form and the third one is fitted to both the elastic constants and melting point by employing the modified Tersoff potential function form in which the angular-dependent term is improved. All of developed potentials well reproduce the elastic constants of diamond silicon as well as the cohesive energies and equilibrium bond lengths of silicon polytypes. The third potential can reproduce the melting point, while the second one cannot reproduce that. The elastic constants and melting point calculated using the third potential turned out to be C},
author = {<NAME>, S and <NAME> and <NAME>},
journal = {Computational Materials Science},
keywords = {02.70.Ns;34.20.Cf;62.20.Dc;65.40.−b;71.55.Cn},
mendeley-groups = {!paper{\_}multisi},
number = {2},
pages = {457--464},
title = {{Development of bond-order potentials that can reproduce the elastic constants and melting point of silicon for classical molecular dynamics simulation}},
volume = {39},
year = {2007}
}
@article{Boukai2008,
abstract = {Thermoelectric materials interconvert thermal gradients and electric fields for power generation or for refrigeration. Thermoelectrics currently find only niche applications because of their limited efficiency, which is measured by the dimensionless parameter ZT-a function of the Seebeck coefficient or thermoelectric power, and of the electrical and thermal conductivities. Maximizing ZT is challenging because optimizing one physical parameter often adversely affects another. Several groups have achieved significant improvements in ZT through multi-component nanostructured thermoelectrics, such as Bi(2)Te(3)/Sb(2)Te(3) thin-film superlattices, or embedded PbSeTe quantum dot superlattices. Here we report efficient thermoelectric performance from the single-component system of silicon nanowires for cross-sectional areas of 10 nm x 20 nm and 20 nm x 20 nm. By varying the nanowire size and impurity doping levels, ZT values representing an approximately 100-fold improvement over bulk Si are achieved over a broad temperature range, including ZT approximately 1 at 200 K. Independent measurements of the Seebeck coefficient, the electrical conductivity and the thermal conductivity, combined with theory, indicate that the improved efficiency originates from phonon effects. These results are expected to apply to other classes of semiconductor nanomaterials.},
author = {Boukai, <NAME> and <NAME> and Tahir-Kheli, <NAME> and <NAME> and <NAME>},
doi = {10.1038/nature06458},
file = {:D$\backslash$:/360极速浏览器下载/nature06458.pdf:pdf},
isbn = {1476-4687 (Electronic)$\backslash$n0028-0836 (Linking)},
issn = {1476-4687},
journal = {Nature},
mendeley-groups = {拓扑绝缘体,!paper{\_}bi4bi4,!paper{\_}multisi},
number = {7175},
pages = {168--71},
pmid = {18185583},
title = {{Silicon nanowires as efficient thermoelectric materials.}},

volume = {451},
year = {2008}
}
@article{Fleurence2012,
abstract = {As the Si counterpart of graphene, silicene may be defined as an at least partially sp 2- hybridized, atomthick honeycomb layer of Si that possesses-electronic bands. Here we show that two-dimensional, epitaxial silicene forms through surface segregation on ... $\backslash$n},
author = {Fleurence, <NAME>, <NAME> <NAME>},
doi = {10.1103/PhysRevLett.108.245501},
isbn = {1079-7114 (Electronic)$\backslash$r0031-9007 (Linking)},
issn = {00319007},
journal = {Physical Review Letters},
mendeley-groups = {!paper{\_}multisi},
number = {24},
pmid = {23004288},
title = {{Experimental evidence for epitaxial silicene on diboride thin films}},
volume = {108},
year = {2012}
}
@article{Mingo2003,
abstract = {An approach is presented for the atomistic study of phonon transport in real dielectric nanowires via Green functions. The formalism is applied to investigate the phonon flow through nanowires coated by an amorphous material. Examples for a simple model system, and for real Si nanowires coated by silica are given. New physical results emerge for these systems, regarding the character of the transition from ballistic to diffusive transport, the low temperature thermal conductance, and the influence of the wire-coating interface on the thermal transport. An efficient treatment of phonon scattering by the amorphous coating is also developed, representing a valuable tool for the investigation of thermal conduction through amorphous-coated nanowires.},
archivePrefix = {arXiv},
arxivId = {cond-mat/0310355},
author = {<NAME>. and <NAME>},
doi = {10.1103/PhysRevB.68.245406},
eprint = {0310355},
file = {:C$\backslash$:/Users/YangZhou/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Mingo, Yang - 2003 - Phonon Transport in Amorphous-Coated Nanowires an Atomistic Green Function Approach.pdf:pdf},
mendeley-groups = {CNNPN,NEGF,!精度,phonon transmission,!paper{\_}multisi},
pages = {13},
primaryClass = {cond-mat},
title = {{Phonon Transport in Amorphous-Coated Nanowires: an Atomistic Green Function Approach}},

year = {2003}
}
@article{Vogt2012,
abstract = {Because of its unique physical properties, graphene, a 2D honeycomb arrangement of carbon atoms, has attracted tremendous attention. Silicene, the graphene equivalent for silicon, could follow this trend, opening new perspectives for applications, especially due to its compatibility with Si-based electronics. Silicene has been theoretically predicted as a buckled honeycomb arrangement of Si atoms and having an electronic dispersion resembling that of relativistic Dirac fermions. Here we provide compelling evidence, from both structural and electronic properties, for the synthesis of epitaxial silicene sheets on a silver (111) substrate, through the combination of scanning tunneling microscopy and angular-resolved photoemission spectroscopy in conjunction with calculations based on density functional theory},
author = {Vogt, Patrick and {<NAME>}, Paola and Quaresima, <NAME> Avila, <NAME>, <NAME>, <NAME> Resta, <NAME>??n??dicte and {Le Lay}, Guy},
doi = {10.1103/PhysRevLett.108.155501},
isbn = {0031-9007$\backslash$r1079-7114},
issn = {00319007},
journal = {Physical Review Letters},
mendeley-groups = {!paper{\_}multisi},
number = {15},
pmid = {22587265},
title = {{Silicene: Compelling experimental evidence for graphenelike two-dimensional silicon}},
volume = {108},
year = {2012}
}
@article{Padova2016,
author = {Padova, <NAME> <NAME>, <NAME> Avila, <NAME>, Ivy and Quaresima, Claudio and Olivieri, Bruno and Bruhn, Thomas and Hirahara, Toru and Shirai, Terufusa and Hasegawa, Shuji and Carmen, Maria and Lay, <NAME> and Padova, <NAME> and Vogt, Patrick and Resta, Andrea and Avila, Jose and Razado-colambo, Ivy and Quaresima, Claudio and Ottaviani, Carlo and Olivieri, Bruno and Bruhn, Thomas and Hirahara, Toru and Shirai, Terufusa and Hasegawa, Shuji and Asensio, <NAME> and Lay, <NAME> and Ricerche-ism, <NAME>},
file = {:D$\backslash$:/360极速浏览器下载/1.4802782.pdf:pdf},
mendeley-groups = {!paper{\_}multisi},
number = {2013},
pages = {1--4},
title = {{Evidence of Dirac fermions in multilayer silicene}},

volume = {163106},
year = {2016}
}
@article{DePadova2013,
abstract = {Multilayer silicene, the silicon analogue of multilayer graphene, grown on silver (111) surfaces, possesses a honeycomb (?3??3)R30? reconstruction, observed by scanning tunnelling microscopy at room temperature, past the initial formation of the dominant, 3?3 reconstructed, silicene monolayer. For a few layers silicene film we measure by synchrotron radiation photoelectron spectroscopy, a cone-like dispersion at the Brillouin zone centre due to band folding. p* and p states meet at ?0.25eV below the Fermi level, providing clear evidence of the presence of gapless Dirac fermions.},
author = {{<NAME>}, <NAME>, <NAME>, <NAME>, <NAME>, <NAME>, Claudio and Ottaviani, Carlo and Olivieri, Bruno and Bruhn, Thomas and Hirahara, Toru and Shirai, Terufusa and Hasegawa, Shuji and {<NAME>}, Maria and {<NAME>}, Guy},
doi = {10.1063/1.4802782},
isbn = {0003-6951},
issn = {00036951},
journal = {Applied Physics Letters},
mendeley-groups = {!paper{\_}multisi},
number = {16},
title = {{Evidence of Dirac fermions in multilayer silicene}},
volume = {102},
year = {2013}
}
@article{Ni2012,
abstract = {Inter-plane thermal resistance in 5-layer graphene is calculated from equilibrium molecular dynamics (EMD) by calculating the autocorrelation function of temperature difference. Our simulated inter-plane resistance for 5-layer graphene is 4.83 × 10−9 m2K/W. This data is in the same order of magnitude with the reported values from NEMD simulations and Debye model calculations, and the possible reasons for the slight differences are discussed in details. The inter-plane resistance is not dependent on temperature, according to the results of the EMD simulation. Phonon density of states (DOSs) were plotted to better understand the mechanism behind the obtained values. These results provide a better insight in the heat transfer across a few layer graphene and yield useful information on the design of graphene based thermal materials.},
author = {<NAME> and <NAME> and <NAME>},
doi = {10.1088/1742-6596/395/1/012106},
issn = {1742-6588},
journal = {Journal of Physics: Conference Series},
mendeley-groups = {!paper{\_}multisi},
pages = {012106},
title = {{Calculation of inter-plane thermal resistance of few-layer graphene from equilibrium molecular dynamics simulations}},

volume = {395},
year = {2012}
}
@article{Tang2013Thermal,
abstract = {ABSTRACT Controlling the thermal conductivity of thermoelectric materials continues to be a goal for energy conversion applications. The Phonon Boltzmann Transport Equation is solved by using the Discrete Ordinates Method to numerically study the phonon thermal conductivity of nano-structured silicon thin film with pores in this study. The effects of the film thickness, film porosity, and porous structure are concerned. The numerical results show that the nano-pores are able to reduce the thermal conductivity of the silicon thin film sharply by the phonon boundary scattering, and the scattering boundary area has significant effect on the thermal conductivity. The method of local angle distribution between heat fluxes is introduced for the first time to optimize the pore placement for reducing the thermal conductivity.},
author = {<NAME> and <NAME> and <NAME>},
journal = {Journal of Applied Physics},
keywords = {Boltzmann equation;elemental semiconductors;nanopo},
mendeley-groups = {!paper{\_}multisi},
number = {18},
pages = {184302--184308},
title = {{Thermal conduction in nano-porous silicon thin film}},
volume = {114},
year = {2013}
}
@article{Ng2013,
abstract = {Classical non-equilibrium molecular dynamics is employed to model short-strips of single-layered materials consisting of either carbon (graphene) or silicon (silicene) atoms. Both materials are modeled using their respective parameterizations of the Tersoff potential, and their thermal conductivities are then determined through non-equilibrium molecular dynamics. The present results indicate that both materials experienced increasing thermal conductivities as length increased, and graphene had far more rapid increases than silicene. Both armchair and zigzag chiralities in silicene has significant differences in thermal conductivities but not in graphene. Graphene possesses significantly higher thermal conductivities than silicene at every length scale and chirality, and this is found to be attributed to the fewer excitable phonon frequencies, as shown through the vibrational density of states.},
author = {<NAME> and <NAME> and <NAME>},
doi = {10.1007/s10999-013-9215-0},
isbn = {1569-1713},
issn = {15691713},
journal = {International Journal of Mechanics and Materials in Design},
keywords = {Graphene,Non-equilibrium molecular dynamics,Silicene,Tersoff potential,Thermal conductivity,Vibrational density of states},
mendeley-groups = {!paper{\_}multisi},
number = {2},
pages = {105--114},
title = {{Molecular dynamics simulation of the thermal conductivity of shorts strips of graphene and silicene: A comparative study}},
volume = {9},
year = {2013}
}
@article{Guo2015Structural,
abstract = {Despite the recent progress on two-dimensional multilayer materials (2DMM) with weak interlayer interactions, the investigation on 2DMM with strong interlayer interactions is far from its sufficiency. Here we report on first-principles calculations that clarify the structural evolution and optoelectronic properties of such a 2DMM, multilayer silicene. With our newly developed global optimization algorithm, we discover the existence of rich dynamically stable multilayer silicene phases, the stability of which is closely related to the extent of sp3 hybridization that can be evaluated by the average bonds and effective bond angles. The stable Si(111) surface structures are obtained when the silicene thickness gets up to four, showing the critical thickness for the structural evolution. We also find that the multilayer silicene with pi-bonded surfaces present outstanding optoelectronic properties for the solar cells and optical fiber communications due to the incorporation of sp2-type bonds in the sp3-type bonds dominated system. This study is helpful to complete the picture of structure and related property evolution of 2DMM with strong interlayer interactions.},
author = {<NAME> <NAME> <NAME> <NAME>},
journal = {Physical Review B},
keywords = {Condensed Matter - Mesoscale and Nanoscale Physics},
mendeley-groups = {!paper{\_}multisi},
pages = {201413(R)},
title = {{Structural Evolution and Optoelectronic Applications of Multilayer Silicene}},
volume = {92},
year = {2015}
}
@article{Boukai2008,
abstract = {Thermoelectric materials interconvert thermal gradients and electric fields for power generation or for refrigeration. Thermoelectrics currently find only niche applications because of their limited efficiency, which is measured by the dimensionless parameter ZT-a function of the Seebeck coefficient or thermoelectric power, and of the electrical and thermal conductivities. Maximizing ZT is challenging because optimizing one physical parameter often adversely affects another. Several groups have achieved significant improvements in ZT through multi-component nanostructured thermoelectrics, such as Bi(2)Te(3)/Sb(2)Te(3) thin-film superlattices, or embedded PbSeTe quantum dot superlattices. Here we report efficient thermoelectric performance from the single-component system of silicon nanowires for cross-sectional areas of 10 nm x 20 nm and 20 nm x 20 nm. By varying the nanowire size and impurity doping levels, ZT values representing an approximately 100-fold improvement over bulk Si are achieved over a broad temperature range, including ZT approximately 1 at 200 K. Independent measurements of the Seebeck coefficient, the electrical conductivity and the thermal conductivity, combined with theory, indicate that the improved efficiency originates from phonon effects. These results are expected to apply to other classes of semiconductor nanomaterials.},
author = {Boukai, <NAME> and Bunimovich, <NAME>, <NAME> <NAME>},
doi = {10.1038/nature06458},
isbn = {1476-4687 (Electronic)$\backslash$n0028-0836 (Linking)},
issn = {1476-4687},
journal = {Nature},
mendeley-groups = {!paper{\_}multisi},
number = {7175},
pages = {168--71},
pmid = {18185583},
title = {{Silicon nanowires as efficient thermoelectric materials.}},

volume = {451},
year = {2008}
}
@article{Li2014,
abstract = {ShengBTE is a software package for computing the lattice thermal conductivity of crystalline bulk materials and nanowires with diffusive boundary conditions. It is based on a full iterative solution to the Boltzmann transport equation. Its main inputs are sets of second- and third-order interatomic force constants, which can be calculated using third-party ab-initio packages. Dirac delta distributions arising from conservation of energy are approximated by Gaussian functions. A locally adaptive algorithm is used to determine each process-specific broadening parameter, which renders the method fully parameter free. The code is free software, written in Fortran and parallelized using MPI. A complementary Python script to help compute third-order interatomic force constants from a minimum number of ab-initio calculations, using a real-space finite-difference approach, is also publicly available for download. Here we discuss the design and implementation of both pieces of software and present results for three example systems: Si, InAs and lonsdaleite. Program summary Program title: ShengBTE Catalogue identifier: AESL-v1-0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AESL-v1-0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 292 052 No. of bytes in distributed program, including test data, etc.: 1 989 781 Distribution format: tar.gz Programming language: Fortran 90, MPI. Computer: Non-specific. Operating system: Unix/Linux. Has the code been vectorized or parallelized?: Yes, parallelized using MPI. RAM: Up to several GB Classification: 7.9. External routines: LAPACK, MPI, spglib (http://spglib.sourceforge.net/) Nature of problem: Calculation of thermal conductivity and related quantities, determination of scattering rates for allowed three-phonon processes Solution method: Iterative solution, locally adaptive Gaussian broadening Running time: Up to several hours on several tens of processors. {\textcopyright} 2014 Elsevier B.V. All rights reserved.},
author = {<NAME> <NAME> <NAME> <NAME>},
doi = {10.1016/j.cpc.2014.02.015},
file = {:C$\backslash$:/Users/YangZhou/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Li et al. - 2014 - ShengBTE A solver of the Boltzmann transport equation for phonons.pdf:pdf},
issn = {00104655},
journal = {Computer Physics Communications},
keywords = {Boltzmann transport equation,Phonon,Thermal conductivity},
mendeley-groups = {bte,shengbte,!paper{\_}bi4bi4,!paper{\_}multisi},
pages = {1747--1758},
title = {{ShengBTE: A solver of the Boltzmann transport equation for phonons}},
volume = {185},
year = {2014}
}
@article{Jain2015,
abstract = {Using first principles calculations, we predict the thermal conductivity of the two-dimensional materials black phosphorene and blue phosphorene. Black phosphorene has an unprecedented thermal conductivity anisotropy ratio of three, with predicted values of 110 W/m-K and 36 W/m-K along its armchair and zigzag directions at a temperature of 300 K. For blue phosphorene, which is isotropic with a zigzag structure, the predicted value is 78 W/m-K. The two allotropes show strikingly different thermal conductivity accumulation, with phonons of mean free paths between 10 nm and 1 $\mu$m dominating in black phosphorene, while a much narrower band of mean free paths (50-200 nm) dominate in blue phosphorene. Black phosphorene shows intriguing potential for strain-tuning of its thermal conductivity tensor.},
author = {<NAME> McGaughey, <NAME>},
doi = {10.1038/srep08501},
file = {:C$\backslash$:/Users/YangZhou/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Jain, McGaughey - 2015 - Strongly anisotropic in-plane thermal transport in single-layer black phosphorene.pdf:pdf},
isbn = {2045-2322},
issn = {2045-2322},
journal = {Scientific Reports},
mendeley-groups = {phosphorene,!paper{\_}multisi},
pages = {8501},
pmid = {25686917},
title = {{Strongly anisotropic in-plane thermal transport in single-layer black phosphorene.}},

volume = {5},
year = {2015}
}
@article{Feng2012,
abstract = {In the search for evidence of silicene, a two-dimensional honeycomb lattice of silicon, it is important to obtain a complete picture for the evolution of Si structures on Ag(111), which is believed to be the most suitable substrate for growth of silicene so far. In this work we report the finding and evolution of several monolayer superstructures of silicon on Ag(111), depending on the coverage and temperature. Combined with first-principles calculations, the detailed structures of these phases have been illuminated. These structures were found to share common building blocks of silicon rings, and they evolve from a fragment of silicene to a complete monolayer silicene and multilayer silicene. Our results elucidate how silicene forms on Ag(111) surface and provides methods to synthesize high-quality and large-scale silicene.},
archivePrefix = {arXiv},
arxivId = {1203.2745v1},
author = {<NAME> <NAME> <NAME> <NAME> <NAME> <NAME>},
doi = {10.1021/nl301047g},
eprint = {1203.2745v1},
isbn = {1530-6992 (Electronic)$\backslash$n1530-6984 (Linking)},
issn = {15306984},
journal = {Nano Letters},
keywords = {Ag(111),Silicene,first-principles calculation,molecular beam epitaxy,scannning tunneling microscopy},
mendeley-groups = {!paper{\_}multisi},
number = {7},
pages = {3507--3511},
pmid = {22658061},
title = {{Evidence of silicene in honeycomb structures of silicon on Ag(111)}},
volume = {12},
year = {2012}
}
@article{Xie2014,
abstract = {Silicene, as a graphene-like two-dimensional material, now receives exceptional attention of a wide community of scientists and engineers beyond graphene. Despite extensive study on its electric property, little research has been done to accurately calculate the phonon transport of silicene so far. In this paper, thermal conductivity of monolayer silicene is predicted from first-principles method. At 300 K, the thermal conductivity of monolayer silicene is found to be 9.4 W/mK and much smaller than bulk silicon. The contributions from in-plane and out-of-plane vibrations to thermal conductivity are quantified, and the out-of-plane vibration contributes less than 10{\%} of the overall thermal conductivity, which is different from the results of the similar studies on graphene. The difference is explained by the presence of small buckling, which breaks the reflectional symmetry of the structure. The flexural modes are thus not purely out-of-plane vibration and have strong scattering with other modes.},
archivePrefix = {arXiv},
arxivId = {1404.2874},
author = {<NAME> <NAME> and <NAME>},
doi = {10.1063/1.4870586},
eprint = {1404.2874},
isbn = {0003-6951$\backslash$r1077-3118},
issn = {00036951},
journal = {Applied Physics Letters},
mendeley-groups = {!paper{\_}multisi},
number = {13},
title = {{Thermal conductivity of silicene from first-principles}},
volume = {104},
year = {2014}
}
@article{Liu2006Thermal,
abstract = {Abstract Self-heating in deep submicron transistors (e.g., silicon-on-insulator and strained-Si) and thermal engineering of many nanoscale devices such as nanocalorimeters and high-density thermomechanical data storage are strongly influenced by thermal conduction in ultra-thin silicon layers. The lateral thermal conductivity of single-crystal silicon layers of thicknesses 20 and 100 nm at temperatures between 30 and 450 K are measured using joule heating and electrical-resistance thermometry in suspended microfabricated structures. In general, a large reduction in thermal conductivity resulting from phonon-boundary scattering is observed. Thermal conductivity of the 20 nm thick silicon layer at room temperature is nearly 22 W m-1 K-1, compared to the bulk value, 148 W m-1 K-1. The predictions of the classical thermal conductivity theory that accounts for the reduced phonon mean free paths based on a solution of the Boltzmann transport equation along a layer agrees well with the experimental results.},
author = {<NAME> <NAME>},
journal = {Journal of Heat Transfer},
keywords = {phonon rransport;silicon;heat transfer;measurement},
mendeley-groups = {!paper{\_}multisi},
number = {1},
pages = {75--83},
title = {{Thermal Conductivity Measurements of Ultra-Thin Single Crystal Silicon Layers}},
volume = {128},
year = {2006}
}
@article{Zhang2015a,
abstract = {Silicene, the silicon-based counterpart of graphene, has received exceptional attention from a wide community of scientists and engineers in addition to graphene, due to its unique and fascinating physical and chemical properties. Recently, the thermal transport of the atomic thin Si layer, critical to various applications in nanoelectronics, has been studied; however, to date, the substrate effect has not been investigated. In this paper, we present our nonequilibrium molecular dynamics studies on the phonon transport of silicene supported on different substrates. A counter-intuitive phenomenon, in which the thermal conductivity of silicene can be either enhanced or suppressed by changing the surface crystal plane of the substrate, has been observed. This phenomenon is fundamentally different from the general understanding of supported graphene, a representative two-dimensional material, in which the substrate always has a negative effect on the phonon transport of graphene. By performing phonon polarization and spectral energy density analysis, we explain the underlying physics of the new phenomenon in terms of the different impacts on the dominant phonons in the thermal transport of silicene induced by the substrate: the dramatic increase in the thermal conductivity of silicene supported on the 6H-SiC substrate is due to the augmented lifetime of the majority of the acoustic phonons, while the significant decrease in the thermal conductivity of silicene supported on the 3C-SiC substrate results from the reduction in the lifetime of almost the entire phonon spectrum. Our results suggest that, by choosing different substrates, the thermal conductivity of silicene can be largely tuned, which paves the way for manipulating the thermal transport properties of silicene for future emerging applications.},
author = {<NAME> and <NAME> and <NAME>},
doi = {10.1039/c4nr06523a},
isbn = {2040-3364, 2040-3372},
issn = {2040-3372},
journal = {Nanoscale},
mendeley-groups = {!paper{\_}multisi},
pages = {6014--6022},
pmid = {25762032},
title = {{Bilateral substrate effect on the thermal conductivity of two-dimensional silicon}},
year = {2015}
}
@article{Guo2009,
abstract = {We have investigated the thermal conductivity of graphene nanoribbons GNRs with different edge shapes as a function of length, width, and strain using nonequilibrium molecular dynamics method. The initial GNR for the functional variations has dimensions of 211 nm2. Strong length dependence of thermal conductivity is obtained, indicating high thermal conductivities of GNRs, which is consistent with the experimental results for graphene.Atensile/compressive uniaxial strain can remarkably decrease the thermal conductivity of GNR.},
author = {<NAME> and <NAME> <NAME>},
doi = {10.1063/1.3246155},
issn = {00036951},
journal = {Applied Physics Letters},
mendeley-groups = {!paper{\_}multisi},
number = {16},
pages = {163103},
title = {{Thermal conductivity of graphene nanoribbons}},

volume = {95},
year = {2009}
}
@article{Hochbaum2008,
abstract = {Approximately 90 per cent of the world's power is generated by heat engines that use fossil fuel combustion as a heat source and typically operate at 30-40 per cent efficiency, such that roughly 15 terawatts of heat is lost to the environment. Thermoelectric modules could potentially convert part of this low-grade waste heat to electricity. Their efficiency depends on the thermoelectric figure of merit ZT of their material components, which is a function of the Seebeck coefficient, electrical resistivity, thermal conductivity and absolute temperature. Over the past five decades it has been challenging to increase ZT {\textgreater} 1, since the parameters of ZT are generally interdependent. While nanostructured thermoelectric materials can increase ZT {\textgreater} 1 (refs 2-4), the materials (Bi, Te, Pb, Sb, and Ag) and processes used are not often easy to scale to practically useful dimensions. Here we report the electrochemical synthesis of large-area, wafer-scale arrays of rough Si nanowires that are 20-300 nm in diameter. These nanowires have Seebeck coefficient and electrical resistivity values that are the same as doped bulk Si, but those with diameters of about 50 nm exhibit 100-fold reduction in thermal conductivity, yielding ZT = 0.6 at room temperature. For such nanowires, the lattice contribution to thermal conductivity approaches the amorphous limit for Si, which cannot be explained by current theories. Although bulk Si is a poor thermoelectric material, by greatly reducing thermal conductivity without much affecting the Seebeck coefficient and electrical resistivity, Si nanowire arrays show promise as high-performance, scalable thermoelectric materials.},
archivePrefix = {arXiv},
arxivId = {arXiv:1011.1669v3},
author = {Hochbaum, <NAME> and Chen, R and Delgado, <NAME> and Liang, W and Garnett, <NAME> and Najarian, M and <NAME> and Yang, P},
doi = {10.1038/nature06381},
eprint = {arXiv:1011.1669v3},
isbn = {1476-4687 (Electronic)$\backslash$r0028-0836 (Linking)},
issn = {1476-4687},
journal = {Nature},
mendeley-groups = {!paper{\_}multisi},
number = {7175},
pages = {163--167},
pmid = {18185582},
title = {{Enhanced thermoelectric performance of rough silicon nanowires}},

volume = {451},
year = {2008}
}
@article{Zhou2016,
author = {<NAME> <NAME> and <NAME> and <NAME> and Xiang, Hongjung and <NAME>},
doi = {10.1039/C6NR04651G},
file = {:D$\backslash$:/360极速浏览器下载/周阳{\_}Thermal conductivity of disordered two-dimensional binary alloys.pdf:pdf},
issn = {2040-3364},
journal = {Nanoscale},
mendeley-groups = {组内论文,CV,!paper{\_}multisi},
pages = {17815--17819},
publisher = {Royal Society of Chemistry},
title = {{Thermal conductivity of disordered two-dimensional binary alloys}},

year = {2016}
}
@article{RadisavljevicB2011,
abstract = {Two-dimensional materials are attractive for use in next-generation nanoelectronic devices because, compared to one-dimensional materials, it is relatively easy to fabricate complex structures from them. The most widely studied two-dimensional material is graphene, both because of its rich physics and its high mobility. However, pristine graphene does not have a bandgap, a property that is essential for many applications, including transistors. Engineering a graphene bandgap increases fabrication complexity and either reduces mobilities to the level of strained silicon films or requires high voltages. Although single layers of MoS(2) have a large intrinsic bandgap of 1.8 eV (ref. 16), previously reported mobilities in the 0.5-3 cm(2) V(-1) s(-1) range are too low for practical devices. Here, we use a halfnium oxide gate dielectric to demonstrate a room-temperature single-layer MoS(2) mobility of at least 200 cm(2) V(-1) s(-1), similar to that of graphene nanoribbons, and demonstrate transistors with room-temperature current on/off ratios of 1 × 10(8) and ultralow standby power dissipation. Because monolayer MoS(2) has a direct bandgap, it can be used to construct interband tunnel FETs, which offer lower power consumption than classical transistors. Monolayer MoS(2) could also complement graphene in applications that require thin transparent semiconductors, such as optoelectronics and energy harvesting.},
archivePrefix = {arXiv},
arxivId = {arXiv:cond-mat/0402594v3},
author = {RadisavljevicB and RadenovicA and BrivioJ and GiacomettiV and KisA and <NAME>. and <NAME>. and <NAME>. and <NAME>. and <NAME>.},
doi = {http://www.nature.com/nnano/journal/v6/n3/abs/nnano.2010.279.html#supplementary-information},
eprint = {0402594v3},
isbn = {1748-3387},
issn = {1748-3387},
journal = {Nat Nano},
keywords = {Atomic Force,Atomic Force: methods,Carbon,Carbon: chemistry,Disulfides,Disulfides: chemistry,Electronic,Equipment Design,Graphite,Graphite: chemistry,Microscopy,Molybdenum,Molybdenum: chemistry,Nanostructures,Nanostructures: chemistry,Nanotechnology,Nanotechnology: instrumentation,Nanotechnology: methods,Nanotubes,Semiconductors,Semiconductors: instrumentation,Silicon,Silicon Dioxide,Silicon Dioxide: chemistry,Silicon: chemistry,Surface Properties,Temperature,Transistors},
mendeley-groups = {!paper{\_}multisi},
number = {3},
pages = {147--150},
pmid = {21278752},
primaryClass = {arXiv:cond-mat},
title = {{Single-layer MoS2 transistors}},

volume = {6},
year = {2011}
}
@article{Chen2016,
author = {<NAME> and <NAME> and Xiao, <NAME> Ding, Jianwen and Cao, <NAME> <NAME>},
doi = {10.1088/0953-8984/28/14/145003},
file = {:D$\backslash$:/360极速浏览器下载/Chen{\_}2016{\_}J.{\_}Phys.-{\_}Condens.{\_}Matter{\_}28{\_}145003 (1).pdf:pdf},
issn = {1361648X},
journal = {Journal of Physics Condensed Matter},
keywords = {ballistic thermal transport,interface coupling,nonequilibrium molecular dynamics},
mendeley-groups = {!paper{\_}multisi},
number = {14},
publisher = {IOP Publishing},
title = {{Enhancing the ballistic thermal transport of silicene through smooth interface coupling}},
volume = {28},
year = {2016}
}
@article{Li_Yu2014,
abstract = {Two-dimensional crystals have emerged as a class of materials that may impact future electronic technologies. Experimentally identifying and characterizing new functional two-dimensional materials is challenging, but also potentially rewarding. Here, we fabricate field-effect transistors based on few-layer black phosphorus crystals with thickness down to a few nanometres. Reliable transistor performance is achieved at room temperature in samples thinner than 7.5 nm, with drain current modulation on the order of 10(5) and well-developed current saturation in the I-V characteristics. The charge-carrier mobility is found to be thickness-dependent, with the highest values up to ∼ 1,000 cm(2) V(-1) s(-1) obtained for a thickness of ∼ 10 nm. Our results demonstrate the potential of black phosphorus thin crystals as a new two-dimensional material for applications in nanoelectronic devices.},
archivePrefix = {arXiv},
arxivId = {1401.4117},
author = {<NAME> and <NAME> and Ye, <NAME> and <NAME> <NAME> and <NAME> <NAME> Chen, <NAME> and <NAME>},
doi = {10.1038/nnano.2014.35},
eprint = {1401.4117},
isbn = {1748-3387},
issn = {1748-3395},
journal = {Nat. Nanotechnol.},
mendeley-groups = {!paper{\_}multisi},
number = {5},
pages = {372--377},
pmid = {24584274},
title = {{Black phosphorus field-effect transistors.}},

volume = {9},
year = {2014}
}
@article{Jeong2012Thermal,
abstract = {Abstract The question of what fraction of the total heat flow is transported by phonons with different mean-free-paths is addressed using a Landauer approach with a full dispersion description of phonons to evaluate the thermal conductivities of bulk and thin film silicon. For bulk Si, the results reproduce those of a recent molecular dynamic treatment showing that about 50{\%} of the heat conduction is carried by phonons with a mean-free-path greater than about 1 $\mu$m. For the in-plane thermal conductivity of thin Si films, we find that about 50{\%} of the heat is carried by phonons with mean-free-paths shorter than in the bulk. When the film thickness is smaller than ∼0.2 $\mu$m, 50{\%} of the heat is carried by phonons with mean-free-paths longer than the film thickness. The cross-plane thermal conductivity of thin-films, where quasi-ballistic phonon transport becomes important, is also examined. For ballistic transport, the results reduce to the well-known Casimir limit [<NAME>, Physica 5, 495–500 (1938)]. These results shed light on phonon transport in bulk and thin-film silicon and demonstrate that the Landauer approach provides a relatively simple but accurate technique to treat phonon transport from the ballistic to diffusive regimes.},
author = {<NAME> <NAME> <NAME>},
journal = {Journal of Applied Physics},
keywords = {Phonons;Thermal conductivity;Ballistic transport;M},
mendeley-groups = {!paper{\_}multisi},
number = {9},
pages = {495--500},
title = {{Thermal conductivity of bulk and thin-film silicon: A Landauer approach}},
volume = {111},
year = {2012}
}
@misc{,
file = {:C$\backslash$:/Users/YangZhou/Desktop/xueshu.enw:enw},
mendeley-groups = {!paper{\_}multisi},
title = {xueshu}
}
@article{Wang2015,
abstract = {We conduct molecular dynamics (MD) simulations to study the thermal conductivity of freestanding silicene and silicene supported on an amorphous silicon dioxide (SiO2) substrate in the temperature range from 300 to 900 K. The results show that the thermal conductivity decreases with increasing temperature and that the presence of the SiO2 substrate results in a great reduction, up to 78{\%} at 300 K, to the thermal conductivity of silicene. With atomic trajectories from equilibrium MD simulations, we perform spectral energy density analysis to compute the thermal conductivities, spectral phonon relaxation times, and spectral phonon mean free paths (MFPs) of freestanding and supported silicene at 300 K. When silicene is put on a SiO2 substrate, the phonon relaxation times are decreased from 1–13 ps to less than 1 ps, and the phonon MFPs are reduced from 10–120 nm to 0–20 nm. We also calculate the thermal conductivity contributions from all phonon branches and find that the thermal conductivities of freestanding and supported silicene are mainly ({\textgreater}85{\%}) contributed by the longitudinal and transverse acoustic phonons, while the out-of-plane acoustic phonons have a contribution less than 3{\%}. Our study predicts the reduction of the thermal conductivity of silicene due to substrate effects and provides a fundamental understanding of the reduction in terms of the spectral phonon relaxation times and MFPs.},
author = {<NAME> and <NAME> and <NAME>},
doi = {10.1063/1.4913600},
file = {:D$\backslash$:/360极速浏览器下载/WangZY{\_}JAP{\_}2015.pdf:pdf},
issn = {10897550},
journal = {Journal of Applied Physics},
mendeley-groups = {!paper{\_}multisi},
number = {8},
pages = {1--10},
title = {{Thermal conductivity and spectral phonon properties of freestanding and supported silicene}},
volume = {117},
year = {2015}
}
@article{Yang2010,
abstract = {Anomalous heat conduction behavior is observed for the first time using non-equilibrium molecular dynamics (NEMD) simulations to obtain the thermal conductivity of thin finite-size silicon nanowires (NWs) in the 001 lattice direction. In the series of simulations, the length dependence of thermal conductivity of thin silicon nanowires (NWs) ranging from 6 to 434 nm is analyzed. It is found that a transition occurs in the thermal conductivity versus length curve after the initial convergence trend appears near the mean free path of bulk silicon. Because no experimental measurements of thermal conductivity are available for sub-10 nm diameter silicon NWs, different NEMD methods are used to test and analyze this anomalous thermal behavior of thin Si NWs with different boundary conditions. The underlying mechanism of the observed behavior is inferred from MD simulations with different boundary conditions so that the anomalous behavior is mainly caused by border restriction and boundary scattering of the thin silicon NWs.},
author = {<NAME> and To, <NAME> and <NAME>},
doi = {10.1088/0957-4484/21/15/155704},
issn = {1361-6528},
journal = {Nanotechnology},
mendeley-groups = {!paper{\_}multisi},
number = {15},
pages = {155704},
pmid = {20332560},
title = {{Anomalous heat conduction behavior in thin finite-size silicon nanowires}},

volume = {21},
year = {2010}
}
@article{Sadeghi2016,
author = {<NAME>},
doi = {10.1063/1.4953584},
file = {:D$\backslash$:/360极速浏览器下载/1.4953584.pdf:pdf},
issn = {10897550},
journal = {Journal of Applied Physics},
mendeley-groups = {!paper{\_}multisi},
number = {23},
title = {{Quantitative scanning thermal microscopy of graphene devices on flexible polyimide substrates}},
volume = {119},
year = {2016}
}
@article{Balandin2008,
abstract = {We report the measurement of the thermal conductivity of a suspended single-layer graphene. The room temperature values of the thermal conductivity in the range ∼(4.84 (0.44) × 10 3 to (5.30 (0.48) × 10 3 W/mK were extracted for a single-layer graphene from the dependence of the Raman G peak frequency on the excitation laser power and independently measured G peak temperature coefficient. The extremely high value of the thermal conductivity suggests that graphene can outperform carbon nanotubes in heat conduction. The superb thermal conduction property of graphene is beneficial for the proposed electronic applications and establishes graphene as an excellent material for thermal management. Graphene, a recently discovered form of carbon 1 that consists of only one plain layer of atoms arranged in a honeycomb lattice, exhibits a number of intriguing properties. 1–8 The unusual energy dispersion relation, the low-lying electrons in single-layer graphene behave like massless relativistic Dirac fermions, gives rise to unique phenomena such as quantum spin Hall effect, 2,3 enhanced Coulomb interaction,},
archivePrefix = {arXiv},
arxivId = {0802.1367v1},
author = {<NAME>. and <NAME>},
doi = {10.1021/nl0731872},
eprint = {0802.1367v1},
isbn = {1530-6984},
issn = {15306984},
journal = {Nano Letters},
mendeley-groups = {!paper{\_}multisi},
number = {3},
pages = {902--907},
pmid = {18284217},
title = {{Superior thermal conductivity of single-layer graphene}},
volume = {8},
year = {2008}
}
@article{Pei2013,
abstract = {Silicene is a monolayer of silicon atoms arranged in honeycomb lattice similar to graphene. We study the thermal transport in silicene by using non-equilibrium molecular dynamics simulations. We focus on the effects of tensile strain and isotopic doping on the thermal conductivity, in order to tune the thermal conductivity of silicene. We find that the thermal conductivity of silicene, which is shown to be only about 20{\%} of that of bulk silicon, increases at small tensile strains but decreases at large strains. We also find that isotopic doping of silicene results in a U-shaped change of the thermal conductivity for the isotope concentration varying from 0{\%} to 100{\%}. We further show that ordered doping (isotope superlattice) leads to a much larger reduction in thermal conductivity than random doping. Our findings are important for the thermal management in silicene-based electronic devices and for thermoelectric applications of silicene.},
author = {<NAME> and <NAME> <NAME> <NAME>.},
doi = {10.1063/1.4815960},
file = {:D$\backslash$:/360极速浏览器下载/1.4815960.pdf:pdf},
issn = {00218979},
journal = {Journal of Applied Physics},
mendeley-groups = {!paper{\_}multisi},
number = {3},
title = {{Tuning the thermal conductivity of silicene with tensile strain and isotopic doping: A molecular dynamics study}},
volume = {114},
year = {2013}
}
@article{Wang2011,
abstract = {We report thermal conductivity (?) measurements from 77 to 350 K on both suspended and supported few-layer graphene using a thermal-bridge configuration. The room temperature value of ? is comparable to that of bulk graphite for the largest flake, but reduces significantly for smaller flakes. The presence of a substrate lowers the value of ?, but the effect diminishes for the thermal transport in the top layers away from the substrate. For the suspended sample, the temperature dependence of ? follows a power law with an exponent of 1.4 ± 0.1, suggesting that the flexural phonon modes contribute significantly to the thermal transport of the suspended graphene. The measured values of ? are generally lower than those from theoretical studies. We attribute this deviation to the phonon-boundary scattering at the graphene-contact interfaces, which is shown to significantly reduce the apparent measured thermal conductance of graphene.},
author = {<NAME> Xie, <NAME>, <NAME> <NAME> Ni, <NAME>},
doi = {10.1021/nl102923q},
isbn = {1530-6984},
issn = {15306984},
journal = {Nano Letters},
keywords = {Graphene,Phonon transport,Thermal boundary resistance,Thermal conductivity},
mendeley-groups = {!paper{\_}multisi},
number = {1},
pages = {113--118},
pmid = {21142193},
title = {{Thermal transport in suspended and supported few-layer graphene}},
volume = {11},
year = {2011}
}
@article{Parks2007,
author = {Parks, <NAME> and Lehoucq, <NAME> and Plimpton, <NAME> and Silling, <NAME>},
journal = {Computer Physics Communications},
mendeley-groups = {!paper{\_}multisi},
number = {11},
pages = {777--783},
title = {{Implementing peridynamics within a molecular dynamics code}},
volume = {179},
year = {2007}
}
@article{Guo2015,
abstract = {We report on total-energy electronic structure calculations in the density-functional theory performed for the ultra-thin atomic layers of Si on Ag(111) surfaces. We find several distinct stable silicene structures: {\$}\backslashsqrt{\{}3{\}}\backslashtimes\backslashsqrt{\{}3{\}}{\$}, {\$}3\backslashtimes3{\$}, {\$}\backslashsqrt{\{}7{\}}\backslashtimes\backslashsqrt{\{}7{\}}{\$} with the thickness of Si increasing from monolayer to quad-layer. The structural bistability and tristability of the multilayer silicene structures on Ag surfaces are obtained, where the calculated transition barriers infer the occurrence of the flip-flop motion at low temperature. The calculated STM images agree well with the experimental observations. We also find the stable existence of {\$}2\backslashtimes1{\$} {\$}\backslashpi{\$}-bonded chain and {\$}7\backslashtimes7{\$} dimer-adatom-stacking fault Si(111)-surface structures on Ag(111), which clearly shows the crossover of silicene-silicon structures for the multilayer Si on Ag surfaces. We further find the absence of the Dirac states for multilayer silicene on Ag(111) due to the covalent interactions of silicene-Ag interface and Si-Si interlayer. Instead, we find a new state near Fermi level composed of {\$}\backslashpi{\$} orbitals locating on the surface layer of {\$}\backslashsqrt{\{}3{\}}\backslashtimes\backslashsqrt{\{}3{\}}{\$} multilayer silicene, which satisfies the hexagonal symmetry and exhibits the linear energy dispersion. By examining the electronic properties of {\$}2\backslashtimes1{\$} {\$}\backslashpi{\$}-bonded chain structures, we find that the surface-related {\$}\backslashpi{\$} states of multilayer Si structures are robust on Ag surfaces.},
archivePrefix = {arXiv},
arxivId = {1501.02551},
author = {<NAME> and <NAME>},
doi = {10.1088/1367-2630/17/4/045028},
eprint = {1501.02551},
file = {:D$\backslash$:/360极速浏览器下载/Guo{\_}2015{\_}New{\_}J.{\_}Phys.{\_}17{\_}045028.pdf:pdf},
issn = {1367-2630},
journal = {New Journal of Physics},
keywords = {Ag substrate,Density functional theory,Dirac state,Silicene},
mendeley-groups = {!paper{\_}multisi},
month = {jan},
number = {4},
pages = {045028},
publisher = {IOP Publishing},
title = {{Crossover between Silicene and Ultra-Thin Si Atomic Layers on Ag(111) Surfaces}},

volume = {17},
year = {2015}
}
@article{Wang2006Lattice,
abstract = {ABSTRACT Silicon nanoscale film have been widely used in many areas in which heat transfer mechanism and characteristics are of great significance to the thermal analysis and thermal design of these micro-devices. Although the measurement of nanoscale film thermal conductivity has been made in the thickness range of about 100 nm, the direct measurement tools face problems due to the difficulties in preparing the samples and test apparatus for the thickness range of less than 100 nm. In the present paper molecular, dynamics simulation and the Boltzmann transport equation are used to analyze the phonon transport in nanometer film. It was observed from the simulation results that there exists the obvious size effect on the thermal conductivity when the film thickness reduces to nanoscale or microscale, and the feasibility of the molecular dynamics method is a particularly good alternative method to investigate the physical characteristics of nanometer film when direct measurement are difficult to make.},
author = {<NAME> and <NAME>},
journal = {Applied Thermal Engineering},
keywords = {Silicon nanometer film;Thermal conductivity;Non-eq},
mendeley-groups = {!paper{\_}multisi},
number = {17-18},
pages = {2063--2066},
title = {{Lattice dynamics analysis of thermal conductivity in silicon nanoscale film}},
volume = {26},
year = {2006}
}
@article{Liu2015,
abstract = {With the availability of various types of two-dimensional materials such as graphene (GE) and MoS2, intensive efforts have been devoted to their van der Waals heterostructures obtained by vertically stacking them together for novel functionalities and applications. The thermal transport behavior of these heterostructures plays a pivotal role in determining their functional performance. This work studies the thermal transport in a GE-MoS2 bilayer heterostructure via molecular dynamics simulation. It is found that the in-plane thermal conductivity lambda(B) of the GE-MoS2 bilayer can be approximated by that of an isolated monolayer GE. The lB of an infinitely long GE-MoS2 bilayer is calculated to be 1037 W m(-1) K-1, while its out-of-plane interface thermal conductance G is obtained as 5.81 MW m(-2) K-1. The increase in the interface coupling strengths can dramatically increase G but has little effect on lB. On the other hand, G also increases with temperature because of the enhanced phonon coupling between GE and MoS2. This study is helpful for understanding the interface thermal transport behaviors of novel van der Waals heterostructures and could provide guidance for optimal design and control of their thermal properties.},
author = {<NAME>, <NAME> and Reddy, <NAME> and Baimova, <NAME> and <NAME> and Dmitriev, <NAME> and <NAME>},
doi = {10.1039/c4ra16891g},
isbn = {2046-2069},
issn = {2046-2069},
journal = {RSC Advances},
keywords = {Chemistry,field,monolayer,order,simulations,single-layer mos2,transistors},
mendeley-groups = {!paper{\_}multisi},
number = {37},
pages = {29193--29200},
title = {{Thermal transport in a graphene-MoS2 bilayer heterostructure: a molecular dynamics study}},
volume = {5},
year = {2015}
}
@article{Thomas2010,
abstract = {The thermal conductivities of empty and water-filled single-walled carbon nanotubes (CNTs) with diameters between 0.83 and 1.36 nm and lengths ranging from 200 to 1400 nm are predicted using molecular dynamics simulation. Using a direct application of the Fourier law, we explore the transition to fully diffusive phonon transport with increasing CNT length. For empty CNTs, we find that the CNT length required to obtain fully diffusive phonon transport decreases from 1090 nm for the 0.83-nm-diameter CNT to 510 nm for the 1.36-nm-diameter CNT. The magnitude of the fully diffusive thermal conductivity also decreases monotonically with increasing CNT diameter. We find that the fully diffusive thermal conductivity of water-filled CNTs is 20{\%}–35{\%} lower than that of empty CNTs. By examining the empty and water-filled CNT density of states, we attribute the thermal conductivity reductions to an increase in low-frequency acoustic phonon scattering due to interactions with the water molecules.},
author = {<NAME>. and Iutzi, <NAME>. and McGaughey, <NAME>},
doi = {10.1103/PhysRevB.81.045413},
isbn = {1098-0121},
issn = {10980121},
journal = {Physical Review B},
mendeley-groups = {!paper{\_}multisi},
number = {4},
title = {{Thermal conductivity and phonon transport in empty and water-filled carbon nanotubes}},
volume = {81},
year = {2010}
}
@article{Peng2015,
author = {Peng, <NAME> and Chen, <NAME>},
doi = {10.1038/srep16215},
file = {:D$\backslash$:/360极速浏览器下载/srep16215.pdf:pdf},
isbn = {2045-2322},
issn = {2045-2322},
journal = {Scientific Reports},
mendeley-groups = {!paper{\_}multisi},
month = {dec},
number = {1},
pages = {16215},
publisher = {Nature Publishing Group},
title = {{Comparison on thermal transport properties of graphene and phosphorene nanoribbons}},

volume = {5},
year = {2015}
}
@article{Fu2014,
abstract = {Bilayer silicene (BLS) is a class of material that possibly holds both topological and superconducting properties; however, its structure is not fully understood. By scanning stacking modes and lattice constants using first principles calculations, several meta-stable configurations are identified, including a slightly faulted-AA packing structure, named slide-2AA. Different from the metallic properties of conventional AA and AB stacking forms, band structure of slide-2AA bilayer presents a sizeable indirect energy gap of ∼1.16 eV. A metal-semiconductor phase transition along the sliding pathway with a small energy barrier is also observed, indicating its electronic properties can be easily tuned by applying small shear force along the BLS surface plane. Such unique quantitative relationship of structure and electronic properties has profound implications in nanoelectronics and electromechanical devices.},
author = {<NAME> <NAME> <NAME> <NAME> <NAME>},
doi = {10.1063/1.4870534},
file = {:D$\backslash$:/360极速浏览器下载/apl104.131904.pdf:pdf},
issn = {00036951},
journal = {Applied Physics Letters},
mendeley-groups = {!paper{\_}multisi},
number = {13},
pages = {0--5},
title = {{Stacking-dependent electronic structure of bilayer silicene}},
volume = {104},
year = {2014}
}
@article{Bodapati2006,
abstract = {We use a combination of vibrational-mode analysis and molecular-dynamics simulations to study the effect of grain size on the nature of thermal vibrations, their localization, and their ability to carry heat in nanocrystalline silicon. Vibrational-mode analysis demonstrates that the vibrations that carry most of the heat in small-grain (≲3 nm) structurally heterogeneous nanocrystalline silicon are almost identical in nature to those in homogeneous amorphous silicon, where the majority of the vibrations are delocalized and unpolarized. Consequently, the principal thermal conductivity mechanism in such a nanocrystalline material is the same as in the amorphous material. With increasing grain size, the vibrational modes become progressively more like that of a crystalline material; this is reflected in a crossover in the mechanism of thermal transport to that of a crystalline material.},
author = {<NAME>, <NAME>, <NAME>},
doi = {10.1103/PhysRevB.74.245207},
issn = {10980121},
journal = {Physical Review B - Condensed Matter and Materials Physics},
mendeley-groups = {!paper{\_}multisi},
pages = {1--11},
title = {{Vibrations and thermal transport in nanocrystalline silicon}},
volume = {74},
year = {2006}
}
@article{Smith2017,
archivePrefix = {arXiv},
arxivId = {arXiv:1011.1669v3},
author = {<NAME>, <NAME> <NAME> <NAME>},
doi = {10.1002/adma.201603756},
eprint = {arXiv:1011.1669v3},
file = {:D$\backslash$:/360极速浏览器下载/Smith{\_}et{\_}al-2017-Advanced{\_}Materials.pdf:pdf},
isbn = {1521-4095},
issn = {15214095},
journal = {Advanced Materials},
keywords = {2D materials,black phosphorus,phonon transport,phosphorene,thermal conductivity},
mendeley-groups = {!paper{\_}multisi},
number = {5},
pmid = {22318874},
title = {{Temperature and Thickness Dependences of the Anisotropic In-Plane Thermal Conductivity of Black Phosphorus}},
volume = {29},
year = {2017}
}
@article{Lindsay2011,
abstract = {We present a theory for the lattice thermal conductivity kappa(L) of multilayer graphene (MLG) and graphite, which is based on an exact numerical solution of the Boltzmann equation for phonons. Dominant contributions to kappa(L) from out-of-plane or flexural phonons are found, which is consistent with previous findings for single-layer graphene (SLG). However, the interaction between graphene layers in MLG and graphite breaks a selection rule on phonon-phonon scattering, causing their kappa(L)s to be much lower than that of SLG. C(13) isotopes are shown to be an important scattering mechanism, accounting for an similar to 15{\%} additional drop in the kappa(L) of these systems. We demonstrate that the kappa(L) values converge to that of graphite after only about five layers, a consequence of weak interlayer coupling. These findings are qualitatively consistent with recent measurements of kappa(L) for MLG.},
archivePrefix = {arXiv},
arxivId = {1305.0825},
author = {<NAME>. and <NAME>. and <NAME>},
doi = {10.1103/PhysRevB.83.235428},
eprint = {1305.0825},
isbn = {1098-0121},
issn = {10980121},
journal = {Physical Review B - Condensed Matter and Materials Physics},
mendeley-groups = {!paper{\_}multisi},
number = {23},
title = {{Flexural phonons and thermal transport in multilayer graphene and graphite}},
volume = {83},
year = {2011}
}
@article{Zhang2015,
abstract = {As a new two-dimensional (2D) material, phosphorene has drawn growing attention owing to its novel electronic properties, such as layer-dependent direct bandgaps and high carrier mobility. Herein we investigate the in-plane and cross-plane thermal conductivities of single- and multi-layer phosphorene, focusing on geometrical (sample size, orientation and layer number) and strain (compression and tension) effects. A strong anisotropy is found in the in-plane thermal conductivity with its value along the zigzag direction being much higher than that along the armchair direction. Interestingly, the in-plane thermal conductivity of multi-layer phosphorene is insensitive to the layer number, which is in strong contrast to that of graphene where the interlayer interactions strongly influence the thermal transport. Surprisingly, tensile strain leads to an anomalous increase in the in-plane thermal conductivity of phosphorene, in particular in the armchair direction. Both the in-plane and cross-plane thermal conductivities can be modulated by external strain; however, the strain modulation along the cross-plane direction is more effective and thus more tunable than that along the in-plane direction. Our findings here are of great importance for the thermal management in phosphorene-based nanoelectronic devices and for thermoelectric applications of phosphorene.},
author = {<NAME> and <NAME> and <NAME> and <NAME> and ZHANG, <NAME>},
doi = {10.1039/C5NR05451F},
issn = {2040-3364},
journal = {Nanoscale},
mendeley-groups = {!paper{\_}multisi},
number = {1},
pages = {483--491},
title = {{Thermal conductivity of single- and multi-layer phosphorene: A molecular dynamics study}},

volume = {8},
year = {2015}
}
@article{Dresselhaus2007,
abstract = {Many of the recent advances in enhancing the thermoelectric figure of merit are linked to nanoscale phenomena found both in bulk samples containing nanoscale constituents and in nanoscale samples themselves. Prior theoretical and experimental proof-of-principle studies on quantum-well superlattice and quantum-wire samples have now evolved into studies on bulk samples containing nanostructured constituents prepared by chemical or physical approaches. In this Review, nanostructural composites are shown to exhibit nanostructures and properties that show promise for thermoelectric applications, thus bringing together low-dimensional and bulk materials for thermoelectric applications. Particular emphasis is given in this Review to the ability to achieve 1) a simultaneous increase in the power factor and a decrease in the thermal conductivity in the same nanocomposite sample and for transport in the same direction and 2) lower values of the thermal conductivity in these nanocomposites as compared to alloy samples of the same chemical composition. The outlook for future research directions for nanocomposite thermoelectric materials is also discussed.},
author = {Dresselhaus, <NAME>. and <NAME>. and <NAME> <NAME> <NAME> <NAME>},
doi = {10.1002/adma.200600527},
file = {:D$\backslash$:/360极速浏览器下载/Dresselhausetal{\_}reviewlowd{\_}AdvMat07.pdf:pdf},
isbn = {0935-9648},
issn = {09359648},
journal = {Advanced Materials},
mendeley-groups = {!paper{\_}multisi},
number = {8},
pages = {1043--1053},
title = {{New directions for low-dimensional thermoelectric materials}},
volume = {19},
year = {2007}
}
@article{Allen1999,
abstract = {Abstract Numerical studies of amorphous Si show that the lowest 4{\%} of vibrational modes are piane wave like (?propagons?) and the highest 3{\%} of modes are localized (?locons?). The rest are neither piane wave like nor localized. We cali them ?diffusons?. Since diffusons are by far the most numerous, we try to characterize them by calculating such properties as the wave-vector and polarization (which do not seem to be useful), ?phase auotient? (a measure of the change of vibrational phase between first-neighbour atoms), spadal polarization memory and diffusivity. Localized states are characterized by finding decay lengths, inverse participation ratios and coordination numbers of the participating atoms.$\backslash$nAbstract Numerical studies of amorphous Si show that the lowest 4{\%} of vibrational modes are piane wave like (?propagons?) and the highest 3{\%} of modes are localized (?locons?). The rest are neither piane wave like nor localized. We cali them ?diffusons?. Since diffusons are by far the most numerous, we try to characterize them by calculating such properties as the wave-vector and polarization (which do not seem to be useful), ?phase auotient? (a measure of the change of vibrational phase between first-neighbour atoms), spadal polarization memory and diffusivity. Localized states are characterized by finding decay lengths, inverse participation ratios and coordination numbers of the participating atoms.},
archivePrefix = {arXiv},
arxivId = {arXiv:cond-mat/9907132},
author = {<NAME>. and <NAME>. and <NAME> <NAME>},
doi = {10.1080/13642819908223054},
eprint = {9907132},
issn = {1364-2812},
journal = {Philosophical Magazine Part B},
mendeley-groups = {!paper{\_}multisi},
number = {September 2014},
pages = {1715--1731},
primaryClass = {arXiv:cond-mat},
title = {{Diffusons, locons and propagons: Character of atomie yibrations in amorphous Si}},

volume = {79},
year = {1999}
}
@article{Meng2013,
abstract = {Silicene , a two-dimensional (2D) honeycomb structure similar to graphene, has been successfully fabricated on an Ir (111) substrate. It is characterized as a (√ 7×√ 7) superstructure with respect to the substrate lattice, as revealed by low energy electron ... $\backslash$n},
author = {<NAME> and <NAME> and <NAME> and <NAME> and <NAME> and <NAME> and <NAME> and <NAME> and Hofer, <NAME>. and <NAME>},
doi = {10.1021/nl304347w},
isbn = {1530-6984},
issn = {15306984},
journal = {Nano Letters},
keywords = {Ir(111),LEED,STM,Silicene,epitaxial growth},
mendeley-groups = {!paper{\_}multisi},
number = {2},
pages = {685--690},
pmid = {23330602},
title = {{Buckled silicene formation on Ir(111)}},
volume = {13},
year = {2013}
}
@article{Chen2013,
author = {<NAME> Dresselhaus, <NAME> <NAME>},
file = {:D$\backslash$:/360极速浏览器下载/Dresselhausetal{\_}reviewmaterials{\_}03.pdf:pdf},
journal = {International Materials Reviews},
mendeley-groups = {!paper{\_}multisi},
number = {1},
title = {{Recent developments in thermoelectric materials}},
volume = {48},
year = {2013}
}
@article{Liu2014,
abstract = {This paper investigates the thermal conductivity of silicene nanosheets (SiNSs) via molecular dynamic simulation. It shows that the thermal conductivity of pristine SiNSs is about 25–30 W mK−1 and exhibits anisotropic behaviour. Moreover, it is found that isotopic doping is efficient in reducing the thermal conductivity of SiNSs. When SiNSs are randomly doped with 30Si at the doping percentage of 50{\%}, a maximum reduction of about 20{\%} is obtained. This reduction can be increased when the dopants are arranged into a superlattice pattern. The thermal conductivity of these superlattice-structured SiNSs changes non-monotonically as the thickness of their lattice layers decreases. Detailed analysis of the phonon spectra demonstrates that the competing mechanism between the interface scattering and confinement effects of the phonon modes is responsible for this non-monotonical behaviour.},
author = {<NAME> <NAME> <NAME> <NAME> <NAME> and <NAME> and <NAME>},
doi = {10.1088/0022-3727/47/16/165301},
isbn = {0022-3727},
issn = {0022-3727},
journal = {Journal of Physics D: Applied Physics},
mendeley-groups = {!paper{\_}multisi},
number = {16},
pages = {165301},
title = {{Thermal conductivity of silicene nanosheets and the effect of isotopic doping}},

volume = {47},
year = {2014}
}
@article{Togo2008,
abstract = {The tetragonal to orthorhombic ferroelastic phase transition between rutile- and CaCl(2)-type SiO(2) at high pressures is studied using first-principles calculations and the Landau free-energy expansion. The phase transition is systematically investigated in terms of characteristic phonon modes with B(1g) and A(g) symmetries, shear moduli, transverse-acoustic mode, rotation angle of the SiO(6) octahedra, spontaneous symmetry-breaking and volume strains, and enthalpy. The results show that these physical behaviors at the transition are well described using the Landau free-energy expansion parametrized by the first-principles calculations.},
author = {<NAME> <NAME> <NAME>},
doi = {10.1103/PhysRevB.78.134106},
isbn = {1098-0121},
issn = {10980121},
journal = {Physical Review B - Condensed Matter and Materials Physics},
mendeley-groups = {!paper{\_}bi4bi4,!paper{\_}multisi},
number = {13},
title = {{First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures}},
volume = {78},
year = {2008}
}
@article{Zhang2014,
abstract = {Silicene, the silicon-based counterpart of graphene with a two-dimensional honeycomb lattice, has attracted tremendous interest both theoretically and experimentally due to its significant potential industrial applications. From the aspect of theoretical study, the widely used classical molecular dynamics simulation is an appropriate way to investigate the transport phenomena and mechanisms in nanostructures such as silicene. Unfortunately, no available interatomic potential can precisely characterize the unique features of silicene. Here, we optimized the Stillinger-Weber potential parameters specifically for a single-layer Si sheet, which can accurately reproduce the low buckling structure of silicene and the full phonon dispersion curves obtained from ab initio calculations. By performing equilibrium and nonequilibrium molecular dynamics simulations and anharmonic lattice dynamics calculations with the new potential, we reveal that the three methods consistently yield an extremely low thermal conductivity of silicene and a short phonon mean-free path, suggesting silicene as a potential candidate for high-efficiency thermoelectric materials. Moreover, by qualifying the relative contributions of lattice vibrations in different directions, we found that the longitudinal phonon modes dominate the thermal transport in silicene, which is fundamentally different from graphene, despite the similarity of their two-dimensional honeycomb lattices.},
author = {<NAME> <NAME> <NAME> and <NAME>},
doi = {10.1103/PhysRevB.89.054310},
isbn = {3333333333},
issn = {10980121},
journal = {Physical Review B - Condensed Matter and Materials Physics},
mendeley-groups = {!paper{\_}multisi},
number = {5},
title = {{Thermal conductivity of silicene calculated using an optimized Stillinger-Weber potential}},
volume = {89},
year = {2014}
}
@article{Guo2013,
abstract = {We report on the total-energy electronic-structure calculations on the basis of the density-functional theory that clarify atomic and electronic structures of the silicene on the Ag(111), the hexagonal BN, and the hydrogen-processed Si(111) surfaces. On the Ag(111) surfaces which are most commonly used as substrates for the silicene in current experiments, we find several stable and metastable structures with the 4×4, √13×√13, and 2√3×2√3 periodicities with respect to the 1×1 Ag(111) lateral cell within the total-energy difference of 70 meV per Si atom. Those stable structures show the excellent agreement with the scanning tunneling microscopy measurement in their structural characteristics. The metastable structures with comparable total energies await experimental observations. In all the stable and metastable structures, the silicene is buckled substantially so that the $\pi$ state rehybridizes with the $\sigma$ state, leading to the $\pi$+ state, and then the linear energy dispersion peculiar to the Dirac electrons disappears in several cases associated with the opening of the energy gap. Moreover, we find that the substantial mixing of the $\pi$+ state, generated in such a way, with the states of the Ag atoms in the substrate converts the $\pi$+ state to the mixed $\pi$+ state and thus makes the state shift downwards or upwards, eventually annihilating Dirac electrons near the Fermi level. The absence of Dirac electrons caused in this way is found to be common to all the stable and metastable structures of the silicene on the Ag(111) substrates. We also find that the interaction between the $\pi$+ and the substrate orbitals should be weak enough to preserve Dirac electrons and at the same time be sizable to keep the system stable. We then propose two specific substrates as good candidates for the silicene with Dirac electrons, i.e., hexagonal BN and the hydrogen-processed Si(111) surface. We clarify that the silicene on those substrates are stable enough with the binding energy comparable to or twice that of the graphite and preserve Dirac electrons near the Fermi level.},
archivePrefix = {arXiv},
arxivId = {1211.3495},
author = {<NAME> and <NAME> and <NAME> and Oshiyama, Atsushi},
doi = {10.1103/PhysRevB.87.235435},
eprint = {1211.3495},
issn = {10980121},
journal = {Physical Review B - Condensed Matter and Materials Physics},
mendeley-groups = {!paper{\_}multisi},
number = {23},
title = {{Absence and presence of Dirac electrons in silicene on substrates}},
volume = {87},
year = {2013}
}
@article{Chen2008,
abstract = {The linear dispersion relation in graphene gives rise to a surprising prediction: the resistivity due to isotropic scatterers, such as white-noise disorder or phonons, is independent of carrier density, n. Here we show that electron-acoustic phonon scattering is indeed independent of n, and contributes only 30 Omega to graphene's room-temperature resistivity. At a technologically relevant carrier density of 1 x1012 cm-2, we infer a mean free path for electron-acoustic phonon scattering of {\textgreater}2 microm and an intrinsic mobility limit of 2 x 105 cm2 V-1 s-1. If realized, this mobility would exceed that of InSb, the inorganic semiconductor with the highest known mobility ( approximately 7.7 x 104 cm2 V-1 s-1; ref. 9) and that of semiconducting carbon nanotubes ( approximately 1 x 105 cm2 V-1 s-1; ref. 10). A strongly temperature-dependent resistivity contribution is observed above approximately 200 K (ref. 8); its magnitude, temperature dependence and carrier-density dependence are consistent with extrinsic scattering by surface phonons at the SiO2 substrate and limit the room-temperature mobility to approximately 4 x 104 cm2 V-1 s-1, indicating the importance of substrate choice for graphene devices.},
archivePrefix = {arXiv},
arxivId = {0711.3646},
author = {<NAME> <NAME> Fuhrer, <NAME>},
doi = {10.1038/nnano.2008.58},
eprint = {0711.3646},
isbn = {1748-3395 (Electronic)$\backslash$r1748-3387 (Linking)},
issn = {1748-3395},
journal = {Nature nanotechnology},
keywords = {*Models,Acoustics,Carbon/*chemistry,Chemical,Computer Simulation,Light,Macromolecular Substances/chemistry,Materials Testing,Molecular Conformation,Nanostructures/*chemistry/*ultrastructure,Nanotechnology/*instrumentation/*methods,Particle Size,Silicon/*chemistry,Surface Properties},
mendeley-groups = {!paper{\_}multisi},
number = {4},
pages = {206--209},
pmid = {18654504},
title = {{Intrinsic and extrinsic performance limits of graphene devices on SiO2}},

volume = {3},
year = {2008}
}
@article{Akinwande2014,
abstract = {2014/2015 represents the tenth anniversary of modern graphene research. Over this decade, graphene has proven to be attractive for thin-film transistors owing to its remarkable electronic, optical, mechanical and thermal properties. Even its major drawback-zero bandgap-has resulted in something positive: a resurgence of interest in two-dimensional semiconductors, such as dichalcogenides and buckled nanomaterials with sizeable bandgaps. With the discovery of hexagonal boron nitride as an ideal dielectric, the materials are now in place to advance integrated flexible nanoelectronics, which uniquely take advantage of the unmatched portfolio of properties of two-dimensional crystals, beyond the capability of conventional thin films for ubiquitous flexible systems.},
author = {<NAME> and Petrone, Nicholas and <NAME>},
doi = {10.1038/ncomms6678},
file = {:D$\backslash$:/360极速浏览器下载/Akinwande{\_}ncomms6678.pdf:pdf},
isbn = {2041-1723 (Electronic)$\backslash$r2041-1723 (Linking)},
issn = {20411723},
journal = {Nature Communications},
mendeley-groups = {!paper{\_}multisi},
pages = {1--12},
pmid = {25517105},
publisher = {Nature Publishing Group},
title = {{Two-dimensional flexible nanoelectronics}},

volume = {5},
year = {2014}
}
