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1. 曲阜师范大学 物理工程学院, 山东 曲阜
2. 河南大学 特种功能材料教育部重点实验室
收稿:2009-10-20,
修回:2009-12-17,
网络首发:2010-11-22,
纸质出版:2010-11-22
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王亚超, 王梅, 苏希玉, 李振勇, 赵伟. Mg掺杂CdSe电子结构和光学性质的第一性原理[J]. 发光学报, 2010,31(6): 842-847
WANG Ya-chao, WANG Mei, SU Xi-yu, LI Zhen-yong, ZHAO Wei. First-principles on The Electron Structure and Optical Properties of The Mg-doped CdSe System[J]. Chinese Journal of Luminescence, 2010,31(6): 842-847
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Cd
1-
x
Mg
x
Se(
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Se4s态和Cd5s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。
paper
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