Zn空位及Cu掺杂对ZnTe电子结构及光学性质的影响

李清芳; 胡舸; 姚靖; 张双; 魏胜; 封文江

doi:10.3788/fgxb20133409.1135

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Zn空位及Cu掺杂对ZnTe电子结构及光学性质的影响

材料合成及性能 | 更新时间：2020-08-12

- Zn空位及Cu掺杂对ZnTe电子结构及光学性质的影响
- Effects of Zn Vacancy and Cu-doping Impurity on Electronic Structure and Optical Properties in ZnTe
- 发光学报 2013年34卷第9期页码：1135-1143
- 作者机构：
  
  1. 重庆大学化学化工学院化学系重庆,400044
  2. 沈阳师范大学物理科学与技术学院, 辽宁沈阳 110034
- 作者简介：
- 基金信息：
  
  中央高校基本科研业务费专项资金(CDJZR11220003)();辽宁省科技厅科学技术计划(2010220012)资助项目()
- DOI：10.3788/fgxb20133409.1135
  中图分类号： O64
- 收稿日期：2013-04-24，
  
  修回日期：2013-07-04，
  
  纸质出版日期：2013-09-10
- 稿件说明：
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李清芳, 胡舸, 姚靖, 张双, 魏胜, 封文江. Zn空位及Cu掺杂对ZnTe电子结构及光学性质的影响[J]. 发光学报, 2013,34(9): 1135-1143

LI Qing-fang, HU Ge, YAO Jing, ZHANG Shuang, WEI Sheng, FENG Wen-jiang. Effects of Zn Vacancy and Cu-doping Impurity on Electronic Structure and Optical Properties in ZnTe[J]. Chinese Journal of Luminescence, 2013,34(9): 1135-1143
李清芳, 胡舸, 姚靖, 张双, 魏胜, 封文江. Zn空位及Cu掺杂对ZnTe电子结构及光学性质的影响[J]. 发光学报, 2013,34(9): 1135-1143 DOI： 10.3788/fgxb20133409.1135.

LI Qing-fang, HU Ge, YAO Jing, ZHANG Shuang, WEI Sheng, FENG Wen-jiang. Effects of Zn Vacancy and Cu-doping Impurity on Electronic Structure and Optical Properties in ZnTe[J]. Chinese Journal of Luminescence, 2013,34(9): 1135-1143 DOI： 10.3788/fgxb20133409.1135.

摘要

利用基于密度泛函理论框架下的平面波赝势法和广义梯度近似

计算分析了ZnTe结构本体、掺入杂质Cu(Zn

0.875

0.125

Te)及Zn空位(Zn

0.875

Te)体系的晶格常数及缺陷形成能

得到了不同体系的态密度、能带结构、集居数、介电函数、损失函数、吸收光谱、光电导率、复折射率及反射率。结果表明

掺杂Cu和Zn空位对ZnTe的晶胞参数、能带结构以及光学性质都产生了一定程度的影响。由于空位及杂质能级的引入

缺陷体系体积减小

晶胞参数也产生了一定的改变

同时缺陷体系禁带宽度减小并给受主能级价带顶提供n型电导性;此外

缺陷体系吸收光谱产生红移

电子在可见光区的跃迁明显增强并出现介电峰

改善了ZnTe的光学性质。

Abstract

Calculation and detailed analysis were carried out to investigate the lattice parameter and defect formation energy of perfect zinc blend ZnTe

that with impurity Cu(Zn

0.875

0.125

Te) and that with Zn vacancies (Zn

0.875

Te) using the plane-wave ultrasoft pseudopotential method based on density function theory and generalized gradient approximation. We obtained the band structure

density of states

Mulliken populations

dielectric function

absorption spectrum

refractive index

reflectivity

optical conductivity and loss function of the three systems. The results show that Zn vacancy and Cu impurity have certain influence on the lattice parameters

energy band structure and optical properties. The volumes of defect systems decrease and the lattice parameters are changed to some extent compared to perfect ZnTe. The band gap decreases

providing a n-type conductivity to the top of the valence band of the acceptor levels due to the vacancy and introduction of impurity level. Moreover

the optical properties of ZnTe are improved as the absorption spectra show a remarkable redshift and the electron transition of the defect systems in the visible region are enhanced apparently accompanied with appearance of dielectric peaks.

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Keywords

references

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