应变对纤锌矿结构GaN电子结构及光学性质的影响

doi:10.19596/j.cnki.1001-246x.7972

计算物理 ›› 2020, Vol. 37 ›› Issue (1): 119-126.DOI: 10.19596/j.cnki.1001-246x.7972

• • 上一篇

应变对纤锌矿结构GaN电子结构及光学性质的影响

温淑敏¹, 姚世伟¹, 赵春旺^1,2, 王细军³, 李继军¹

1. 内蒙古工业大学理学院, 内蒙古呼和浩特 010051;
2. 上海海事大学文理学院, 上海 201306;
3. 乌兰察布广播电视台, 内蒙古集宁 012000

收稿日期:2018-09-29 修回日期:2019-01-05 出版日期:2020-01-25 发布日期:2020-01-25
作者简介:温淑敏(1970-),副教授,博士,E-mail:wsm1973a@163.com
基金资助:
国家自然科学基金（11272142，11562016和61366008）及内蒙古自然科学基金（2016MS0108）资助项目

Effect of Strain on Electronic Structure and Optical Properties of Wurtzite GaN

WEN Shumin¹, YAO Shiwei¹, ZHAO Chunwang^1,2, WANG Xijun³, LI Jijun¹

1. College of Science, Inner Mongolia University of Technology, Hohhot, Inner Mongolia 010051, China;
2. China College of Arts and Sciences, Shanghai Maritime University, Shanghai 201306, China;
3. Wulanchabu Radio-TV Station, Jining, Inner Mongolia 012000, China

Received:2018-09-29 Revised:2019-01-05 Online:2020-01-25 Published:2020-01-25

摘要/Abstract

摘要： 使用第一性原理密度泛函理论（DFT）框架下的广义梯度近似（GGA+U）方法计算单轴应变对纤锌矿结构GaN的键长、差分电荷密度、电子结构以及光学性质的影响.结果表明：带隙随应变的增加而减小，压应变在（-1%~-3%）范围内变化时带隙变化不明显，压应变超过3%时带隙随应变的增大显著减小.光学性质研究表明，应变对介电函数虚部峰的位置和大小都产生影响，静态介电常数随应变的增大而增大；应变使GaN的吸收系数减小.

关键词: 氮化镓, 应变, 电子结构, 光学性质, 第一性原理

Abstract: Effects of strain on electronic structure and optical properties of wurtzite GaN are studied by using generalized gradient approximation (GGA+U) under first-principles density functional theory (DFT). It shows that the bandgap decreases with increase of strain. The decrease of band gap is small as compressive strain is less than 3%. Strain has an effect on dielectric function imaginary part. With increase of strain, static dielectric constant increases and absorption coefficient decreases.

Key words: GaN, strain, electronic structure, optical properties, first-principles

中图分类号:

O471
O472

温淑敏, 姚世伟, 赵春旺, 王细军, 李继军. 应变对纤锌矿结构GaN电子结构及光学性质的影响[J]. 计算物理, 2020, 37(1): 119-126.

WEN Shumin, YAO Shiwei, ZHAO Chunwang, WANG Xijun, LI Jijun. Effect of Strain on Electronic Structure and Optical Properties of Wurtzite GaN[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2020, 37(1): 119-126.

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应变对纤锌矿结构GaN电子结构及光学性质的影响

Effect of Strain on Electronic Structure and Optical Properties of Wurtzite GaN

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