Title: Mechanical properties and thermal conductivity of graphitic carbon nitride: A molecular dynamics study,
Abstract: Graphitic carbon nitride nanosheets are among 2D attractive materials due to
presenting unusual physicochemical properties.Nevertheless, no adequate
information exists about their mechanical and thermal properties. Therefore, we
used classical molecular dynamics simulations to explore the thermal
conductivity and mechanical response of two main structures of single-layer
triazine-basedg-C3N4 films.By performing uniaxial tensile modeling, we found
remarkable elastic modulus of 320 and 210 GPa, and tensile strength of 47 GPa
and 30 GPa for two different structures of g-C3N4sheets. Using equilibrium
molecular dynamics simulations, the thermal conductivity of free-standing
g-C3N4 structures were also predicted to be around 7.6 W/mK and 3.5 W/mK. Our
study suggests the g-C3N4films as exciting candidate for reinforcement of
polymeric materials mechanical properties.