人工晶体学报2011，Vol.40Issue(2)：517-521,5.
In掺杂ZnO光学性质的第一性原理研究
First-principle Study on Optical Properties of ZnO Doped with In
摘要
Abstract
The electronic structures and optical properties of In-doped ZnO system was studied using the full-potential hnearized augmented plane wave method. The results indicate that the band gap of ZnO narrowed by doping In, and this can be attributed to the increased folded states on valence band area.Compared In -doped wurtzite ZnO with pure ZnO, the refractive index, reflectivity and extinction are all changed significantly. The imaginary part of dielectric function shifts toward to the higher-energy region.But the refractive index, reflectivity, absorption coefficient and extinction coefficient shifts toward to the lower-energy region. The relationship between electronic structure and optical properties in theory was pointed out.关键词
第一性原理/电子结构/光学性质/介电函数Key words
first-principle/ electronic structure/ optical properties/ dielectric function分类
数理科学引用本文复制引用
冯现徉,王培吉,张昌文,逯瑶,蒋雷,张国莲..In掺杂ZnO光学性质的第一性原理研究[J].人工晶体学报,2011,40(2):517-521,5.基金项目
国家自然科学基金(60471042)资助项目 （60471042）
山东省自然科学基金(ZR2010EL017)资助项目 （ZR2010EL017）
