摘要
基于密度泛函理论的第一性原理计算,研究了本征硅纳米管(SiNTs)的几何结构,以及Ⅲ族元素B、Al、Ga掺杂对单壁锯齿型(14,0)SiNTs稳定性、电子结构和光学性质的影响。结果表明,褶皱型SiNTs为SiNTs稳定存在的结构,B、Al、Ga掺杂能够提高SiNTs的稳定性。本征(14,0)SiNTs属于窄带隙金属材料,通过B、Al、Ga的分别掺杂,SiNTs的带隙变宽,实现了SiNTs从金属性向半导体性质的转变。随着Ⅲ族元素原子序数的增大,其掺杂体系的稳定性不断降低,相应的带隙也不断减少。B、Al、Ga掺杂的单壁锯齿型(14,0)SiNTs具有近乎一致的光学性质,对于紫外光有着很强的吸收特性,并且对于红外和可见光吸收也有着不错的提升。
We used density functional theory(DFT)to study the stable geometry structures and electronic structures of X⁃doped(X=B,Al and Ga)single⁃walled(14,0)silicon nanotubes(SiNTs).The results show that the stable struc⁃ture of SiNTs is a pucked tubular structure;the stability of SiNTs can be improved by doping with B,Al and Ga.Intrinsic(14,0)SiNTs is a narrow band⁃gap metal materials.The band gaps of SiNTs become wider,and realizes the transition from metal to semiconductor by doping with B,Al and Ga.With the atomic number of groupⅢelements increases,the stability of its doping system continues to decrease,and the corresponding band gap also decreases.B,Al and Ga doped single⁃wall zigzag(14,0)SiNTs have nearly uniform optical properties,which have strong opti⁃cal absorption for ultraviolet light and a good improvement on infrared and visible light absorption.
作者
秦成龙
罗祥燕
谢泉
QIN Cheng-Long;LUO Xiang-Yan;XIE Quan(Institute of Advanced Optoelectronic Materials and Technology,College of Big Data and Information Engineering,Guizhou University,Guiyang 550025,China)
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
2020年第11期2071-2079,共9页
Chinese Journal of Inorganic Chemistry
基金
国家自然科学基金(No.61264004)
贵州省高层次创新型人才培养项目(黔科合人才(2015)4015)资助
关键词
掺杂
稳定性
电子结构
光学性质
doping
stability
electronic structure
optical properties
