Boron and nitrogen-doped single-walled carbon nanotube

Boron nitride semiconducting zigzag single-walled carbon nanotube (SWCNT), BcbNcnC1-cb-cnBcbNcnC1-cb-cn, as a potential candidate for making nanoelectronic devices is investigated by first-principle full potential density functional theory (DFT). In contrast to the previous DFT calculations, where just one boron and nitrogen doping configuration is considered, here for the average over all possible configurations density of states is calculated in terms of boron and nitrogen concentrations. For example in many body techniques (MBTs) [R. Moradian, Phys. Rev. B 89 (2004) 205425] it is found that semiconducting average gap, EgEg, could be controlled by doping nitrogen and boron. But in contrast to MBTs where gap edge in the average density of states is sharp, the gap edge is smeared and impurity states appear in the SWCNT semiconducting gap.