锯齿型与扶手椅型碳化硅纳米管光电性质第一性原理研究  

First-principles study on optical and electronic properties of zigzag and armchair silicon carbide nanotube

作　　者：聂涛 罗祥燕 秦成龙 周卢玉 谢泉 NIE Tao;LUO Xiang-Yan;QIN Cheng-Long;ZHOU Lu-Yu;XIE Quan(College of Big Data and Information Engineering,Guizhou University,Guiyang 550025,China)

机构地区：[1]贵州大学大数据与信息工程学院,贵阳550025

出　　处：《原子与分子物理学报》2021年第3期151-156,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(61264004);贵州省国际科技合作项目(黔科合外G字[2012]7004);贵州省自然科学基金(黔科合外J字[2013]2119);贵州省科技合作项目(黔科合外LH字[2015]7218)。

摘　　要：本文基于密度泛函理论计算分析了手性参数为(17,0)、(20,0)、(26,0)(10,10)、(12,12)、(15,15)的碳化硅纳米管的能带图,态密度及主要光学性质.结果表明:锯齿型与扶手椅型碳化硅纳米管均具有明显的半导体性质;在相近直径下,扶手椅型碳化硅纳米管带隙宽度要大于锯齿型碳化硅纳米管的带隙宽度;碳化硅纳米管的光吸收峰在100 nm~200 nm之间,可用于制作紫外线探测器件.Based on the density functional theory,the energy band diagrams,densities of states and main optical properties of SiC nanotubes with chiral parameters of(17,0),(20,0),(26,0)(10,10),(12,12) and(15,15) are calculated and analyzed. The results show that the zigzag and armchair Si C nanotubes have obvious semiconductor properties. The band gap width of armchair SiC nanotubes is larger than that of zigzag Si C nanotubes at similar diameters. The optical absorption peak of SiC nanotubes is between 100 nm and 200 nm,which can be used to make ultraviolet(UV) detectors.

关 键 词：碳化硅纳米管 密度泛函理论 光电性质 

分 类 号：O471.5[理学—半导体物理]