含氮SW缺陷对单壁碳纳米管电子结构和光学性质的影响

应用第一性原理密度泛函理论研究了单壁碳纳米管中Stone-Wales(SW)缺陷和氮掺杂情况下的电子结构和光学性质.研究发现,含氮SW缺陷单壁碳纳米管体系的总能降低,结合更稳定,且在费米能级附近出现一条半满的杂质带,并且随着氮掺杂位置的不同,掺杂能态出现显著差异.碳管的吸收和反射明显减弱且吸收峰和反射峰在低能区发生红移现象,在能量小于11eV附近均出现杂质特征峰.本文对计算结果进行了分析研究,可望为含氮SW缺陷碳管在光电材料中的应用提供理论依据. 关键词： 单壁碳纳米管 Stone-Wales缺陷 氮掺杂 光学性质

Effects of nitrogen in Stone-Wales defect on the electronic structure and optical property of single-wall carbon nanotube

The effects of nitrogen substitutional doping in Stone-Wales (SW) defect on the electronic structure and the optical property of single-walled nanotube are simulated by using the density functional theory based on the first-principles. It is found that the system energy reduces and binding becomes stabler, and the nitrogen in SW produces a semi-full band near the Fermi level in which the electron effective mass varies with the changing of the position of nitrogen. The absorption and the reflectivity weakened obviously and absorption and reflection peak are both redshifted in the lower energy region. There is a distinct peak at the energy less than 11eV.The results are discussed theoretically. The nitrogen doping and SW defect of carbon nanotubes are expected to provide a theoretical basis for the photoelectric material applications.