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

WANG Ya-chao; WANG Mei; SU Xi-yu; LI Zhen-yong; ZHAO Wei

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

paper | 更新时间：2020-08-12

- First-principles on The Electron Structure and Optical Properties of The Mg-doped CdSe System
- Chinese Journal of Luminescence Vol. 31, Issue 6, Pages: 842-847(2010)
- 作者机构：
  
  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
- 作者简介：
- 基金信息：
- DOI：
  CLC： O472.3;O471.5
- Received：20 October 2009，
  
  Revised：17 December 2009，
  
  Published Online：22 November 2010，
  
  Published：22 November 2010
- 稿件说明：
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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
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 DOI：

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 DOI：

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Cd

Se(

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。

Abstract

The electron structures and optical properties of the wurtzite Cd

Se 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.

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references

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