摘要
基于第一性原理的密度泛函理论,计算并分析了铝氮共掺杂小半径碳纳米管的电子结构.结果表明,铝氮共掺杂的情况下,更容易形成相邻的铝氮对.在掺杂的七种位置中,电子性质都发生了很大的变化,原来的金属性碳纳米管转变为半导体性质.为了更好的理解其电子性质的变化,我们分析其能带结构和态密度.
The electronic structures of AI/N co - doping single - walled carbon nanotubes with ultra small diame- ter are investigated by using the first principles theory. The results indicate that they lean to form adjacent A1/N pair. The electronic properties have the significant changes for all the seven doped structures. In addition, AI/N co -doping can convert the carbon nanotubes from metallic into semiconducting. To understand the electronic properties deeply, we study the band structures and density of states.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2016年第2期259-262,共4页
Journal of Atomic and Molecular Physics
关键词
碳纳米管
铝氮共掺杂
电子性质
Carbon nanotubes
AI/N co- doping
Electronic properties