在线阅读 --自然科学版 2019年6期《高压下纤锌矿GaN电子结构与光学性质的第一性原理计算》
高压下纤锌矿GaN电子结构与光学性质的第一性原理计算--[在线阅读]
张淑华1, 程翔2, 柳福提2
1. 宜宾学院 化学与化工学院, 四川 宜宾 644007;
2. 宜宾学院 物理与电子工程学院, 四川 宜宾 644007
起止页码: 484--489页
DOI: 10.13763/j.cnki.jhebnu.nse.2019.06.006
摘要
运用超软赝势平面波第一性原理方法,对纤锌矿GaN在单位面积压力为0~40 GPa时的电子结构与光学特性进行了计算.结果发现,随着单位面积压力的增大,晶格常数减小,带隙值由2.067 eV逐渐增大为3.026 eV;静态反射率减小,反射峰值减小,且峰值位置向高能量方向移动,即发生蓝移;静态折射率减小,峰值增大,位置发生蓝移;吸收边向高能方向移动,吸收峰值增大,位置也发生蓝移.

First-principles Calculations on Electronic Structure and Optical Properties of Wurtzite GaN Under High Pressure
ZHANG Shuhua1, CHENG Xiang2, LIU Futi2
1. College of Chemistry and Chemical Engineering, Yibin University, Sichuan Yibin 644007, China;
2. College of Physics and Electronic Engineering, Yibin University, Sichuan Yibin 644007, China
Abstract:
In the pressure range of 0~40 GPa,the lattice parameters,energy bands,electronic density of states,reflectivity,refractive index and absorption coefficient of GaN are calculated by using the ultra-soft pseudopotential plane wave method.The results show that with the increase of pressure,the lattice constant decreases,the energy gap increases from 2.067 to 3.026 eV,the static reflectivity decreases,the reflection peak value decreases,and the position of peak moves toward the high energy direction.The static refractive index decreases,the refractive peak value increases,and the position of refractive peak occurs a blue shift.The absorption edge moves toward the high energy direction,the absorption peak increases,and the position occurs a blue shift.

收稿日期: 2019-07-01
基金项目: 宜宾学院计算物理四川省高等学校重点实验室开放课题基金(JSWL2018KF02);宜宾学院自然科学基金(2015QD14)

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