Structural and electronic properties study on B-N co-doped (4,3) carbon nanotubes through first-principles calculations

sWe carry out theoretical studies for both the pristine and boron-nitrogen co-doped (4,3) single-walled carbon nanotubes (SWCNTs). We first acquire the optimized geometries using a pure functional. We then obtain the electronic structures with a relatively accurate hybrid functional. We systematically study four different patterns for doping along different chain directions. Our calculated results reveal that the energy band splits, and many new states appear in the gap after doping. The band gap gradually decreases with the increasing number of dopants, while it begins to expand when the doping concentration is larger. Through projected density of states analyses, we find that the individual atoms make different contribution to the valence states, gap region states, and conduction states. These findings are expected to provide some reliable theoretical supports with the following research on the modification of carbon nanotubes.