含氮复合缺陷改性单壁碳纳米管的电学性能

Nitrogen compound defects transform the electrical properties of single-walled carbon nanotubes

基于第一性原理的密度泛函理论,利用非平衡格林函数方法本文研究了氮原子与SW(Stone-Wales)缺陷组成的复合缺陷对碳纳米管几何结构及电子透射系数的影响。结果显示SW缺陷和掺杂都对单壁管的几何结构和电子性能有显著的影响。对于半导体性(8,0)碳纳米管,复合缺陷增强了体系的输运性能,但是输运特性明显受到杂质原子的位置的影响。

Based on first principles density functional theory,using the non-equilibrium Green function method,this paper studied the effects on the geometry structure of carbon nanotubes and electronic transmission coefficient by the cracks composed of nitrogen atom and SW（Stone Wales）.The results showed that both the SW defects and doping have significant impact on the geometry structure and electronic properties of single-walled tube.For the semiconducting（8,0） nanotubes,composite defects enhanced the transport properties of the system,but the transport properties significantly was impacted by the location of impurity atoms.