Mg掺杂CdSe电子结构和光学性质的第一性原理  

First-principles on The Electron Structure and Optical Properties of The Mg-doped CdSe System

作　　者：王亚超[1] 王梅[1,2] 苏希玉[1] 李振勇[1] 赵伟[1] 

机构地区：[1]曲阜师范大学物理工程学院,山东曲阜273165 [2]河南大学特种功能材料教育部重点实验室,河南开封475004

出　　处：《发光学报》2010年第6期842-847,共6页Chinese Journal of Luminescence

基　　金：国家自然科学基金(10775088);山东省理论物理重点学科资助项目

摘　　要：采用基于密度泛函理论的第一性原理平面波超软赝势法,计算了纤锌矿结构Cd1-xMgxSe(x=0,0.125,0.250,0.375)的电子结构和光学性质。结果表明,不同系统的价带顶都主要由Se4p态决定,其位置基本不变;导带底由Se4 s态和Cd5 s共同决定,并且随着掺杂浓度的增加向高能区移动,结果使得带隙展宽,由此使得系统介电函数虚部的峰值和折射率实部的峰值随掺杂浓度的增大而蓝移,计算结果与实验符合。The electron structures and optical properties of the wurtzite Cd1-xMgxSe systems are calculated by the first-principles ultra-soft pseudo-potential plane wave approach based on the density functional theory.The obtained results indicate that the top of valence band is fundamentally determined by the Se4p electrons and nearly unchanged;the bottom of conduction band is determined by Se4s electrons and Cd5s electrons and it is removed to higher energy direction with the increase of Mg concentration,thus the band gap is broadened.The peaks in the imaginary part of dielectric function and the peaks in the real part of refractive index are found to have blue-shifts as Mg concentration increases.Our results are agreement with the experimental results.

关 键 词：CDSE 电子结构 光学性质 第一性原理 

分 类 号：O471.5[理学—半导体物理] O472.3[理学—物理]