Electrical Structures of Nitrogen-Doped Zigzag Single-Wall Carbon Nanotubes
掺氮锯齿型单壁碳纳米管的电子结构

Based on the study of the existing form of doped single-walled carbon nanotubes (SWCNT) and the optimization of SWCNT crystal lattice,the band structure and density of states of nitrogen-doped SWCNTs are studied.We take a first-principle ultra-soft pseudopotential approach using plane waves that is based upon density functional theory,and use the CASTEP program package.The results show that the band gap narrows with the increase of nitrogen doping concentration