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

作　　者：冯现徉[1] 王培吉[1] 张昌文[1] 逯瑶[1] 蒋雷[1] 张国莲[1] 

机构地区：[1]济南大学理学院,济南250022

出　　处：《人工晶体学报》2011年第2期517-521,共5页Journal of Synthetic Crystals

基　　金：国家自然科学基金(60471042)资助项目;山东省自然科学基金(ZR2010EL017)资助项目

摘　　要：采用线性缀加平面波的方法,对In元素掺杂ZnO电子结构和光学性质进行研究。计算结果表明:掺In后价带上部分折叠态增加,禁带宽度变窄。不同量In掺杂ZnO与未掺杂时相比,折射率、反射率及消光系数均有明显变化,介电函数虚部向高能量方向移动,而折射率、反射率、吸收系数、消光系数均向低能量方向移动。从理论上指出了光学性质和电子结构之间的联系。The electronic structures and optical properties of In-doped ZnO system was studied using the full-potential linearized 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 

分 类 号：O472[理学—半导体物理]