掺氮锯齿型单壁碳纳米管的电子结构

Electrical Structures of Nitrogen-Doped Zigzag Single-Wall Carbon Nanotubes

基于密度泛函理论(DFT)框架下的第一性原理平面波超软赝势方法,采用CASTEP软件包,在分析掺氮碳纳米管最可能存在方式并进行结构优化的基础上,对不同掺氮浓度的单壁碳纳米管的电子结构进行了计算,分析了掺杂碳纳米管的能带结构和态密度,结果表明随着掺杂浓度的增加能带间隙呈现减小的趋势.

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 firstprinciple 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.