Al、N掺杂(10,0)型碳纳米管电子结构和光学性质

Electronic structures and optical properties of Al and N doped(10,0)carbon nanotubes

尽管碳纳米管(CNT)具有优异的结构和功能特性,但是纯的碳纳米管在应用上还受到很多限制。论文基于密度泛函理论的第一性原理,利用掺杂改性的方法研究与分析Al、N掺杂对(10,0)单壁碳纳米管(SWCNT)电子结构和光学性质的影响,从理论上探讨金属和非金属掺杂改变(10,0)SWCNT电子结构和光学性质的微观机理。研究结果发现,Al和N掺杂后碳纳米管的可见光吸收范围都增加了,且Al掺杂碳纳米管的光吸收范围比N掺杂碳纳米管的大,为开发新的碳纳米管复合材料及拓宽其在工业上的应用提供理论指导。

Although carbon nanotubes(CNTs)have excellent structural and functional properties,they are limited in application.Based on the first principles of density functional theory,the influence of N and Al doping on the electronic structure and optical properties of(10,0)single-walled carbon nanotubes(SWCNTs)was analyzed by the doping method,and the micro mechanism of metal and nonmetal doping changing the electronic structure and optical properties of(10,0)SWCNTs was theoretically discussed.It is found that the optical absorption ranges of(10,0)SWCNTs after Al and N dopings are greatly increased,and the absorption range of Al-doped(10,0)SWCNT is larger than that of N-doped one,which provides theoretical guidance for developing new carbon nanotube composites and broadening their application in industry.