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Supporting Information : Enlightening the Ultrahigh Electrical Conductivities of Doped Double-Wall Carbon Nanotube Fibers by Raman Spectroscopy and First-Principles Calculations

This Supporting Information document presents additional DFT calculations, Raman spectroscopy experiments and analyses performed on high-conductivity double-wall carbon nanotube fibers as a function of temperature and current. In the first section, we study using ab initio calculations, the electronic properties between SO3Cl molecules and metallic/semiconducting CNT, allowing us to use the equation (1) from the paper for our system. In the second section we describe the lattice temperature (TL) dependence of the G-peak frequency, ωG. A linear relationship between ωG and TL was found with a slope dωG/dTL = −0.020± 0.002 cm−1·K−1, which agrees with previous reports. The third section deals with the temperature of a phonon system when the lattice is heated. The ratio between the anti-Stokes intensity, IAS, and the Stokes intensity, IS, allowed us to determine the thermal populations of phonons, which in turn yielded a photon temperature. The obtained phonon temperature agreed with the lattice temperature, confirming that phonons are in thermal equilibrium with the lattice (i.e., there are no hot phonons). Finally, in the third section, we present and analyze Raman spectra for the double-wall carbon nanotube fiber at different currents from 0 to 80 mA. As the current increases, the G-band frequency, ωG, decreases. The value of ωG at each current can be associated with a lattice temperature through the linear ωG−TL relationship established in the first section. Specifically, we found that ∆T is equal to 135 K as the current increases form 0 to 80 mA.