DFT studies of electro-conductivity of carbon-doped boron nitride nanotube

Electronic structures of several zigzag- and armchair-carbon-doped boron nitride nanotubes (BNNTs) were calculated by ROB3LYP method of density functional theory (DFT). The electro-conductivities of these nanotubes were discussed by means of obtained Fermi energies, energy bands and density of states (DOS), and were compared with those of pure BNNT. The influence of different C-doping (C substituting B or N) on the conductivity was also discussed.