点缺陷对Al0.5Ga0.5N纳米片的电子性质和光学性质影响:第一性原理研究

屈艺谱; 陈雪; 王芳; 刘玉怀

doi:10.3788/fgxb20194008.0979

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点缺陷对Al_0.5Ga_0.5N纳米片的电子性质和光学性质影响:第一性原理研究

材料合成及性能 | 更新时间：2020-08-12

- 点缺陷对Al_0.5Ga_0.5N纳米片的电子性质和光学性质影响:第一性原理研究
- Effects of Point Defects on Electronic Structure and Optical Properties of Al_0.5Ga_0.5N Nanosheets: First-principles Investigation
- 发光学报 2019年40卷第8期页码：979-986
- 作者机构：
  
  郑州大学信息工程学院, 产业技术研究院,河南郑州,450001
- 作者简介：
- 基金信息：
  
  国家重点科研项目政府间合作专项（2016YFE0118400）();河南省科技重点项目（172102410062）();国家自然科学基金河南省联合基金重点项目（U160
- DOI：10.3788/fgxb20194008.0979
  中图分类号： O471.5;O472+.3;O472+.4
- 收稿日期：2018-08-16，
  
  修回日期：2018-10-18，
  
  网络出版日期：2018-11-08，
  
  纸质出版日期：2019-08-05
- 稿件说明：
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屈艺谱, 陈雪, 王芳等. 点缺陷对Al0.5Ga0.5N纳米片的电子性质和光学性质影响:第一性原理研究[J]. 发光学报, 2019,40(8): 979-986

QU Yi-pu, CHEN Xue, WANG Fang etc. Effects of Point Defects on Electronic Structure and Optical Properties of Al0.5Ga0.5N Nanosheets: First-principles Investigation[J]. Chinese Journal of Luminescence, 2019,40(8): 979-986
屈艺谱, 陈雪, 王芳等. 点缺陷对Al0.5Ga0.5N纳米片的电子性质和光学性质影响:第一性原理研究[J]. 发光学报, 2019,40(8): 979-986 DOI： 10.3788/fgxb20194008.0979.

QU Yi-pu, CHEN Xue, WANG Fang etc. Effects of Point Defects on Electronic Structure and Optical Properties of Al0.5Ga0.5N Nanosheets: First-principles Investigation[J]. Chinese Journal of Luminescence, 2019,40(8): 979-986 DOI： 10.3788/fgxb20194008.0979.

摘要

为了研究点缺陷对Al

0.5

N纳米片电子结构和光学性质的影响，建立了Al、Ga、N空位和N取代Al、N取代Ga的经典点缺陷结构。基于密度泛函理论的第一性原理超软赝势的方法和GGA-PBE交换互联函数计算了能带、态密度、复介电函数、复折射率、吸收谱和能量损失谱等信息。结果表明，空位缺陷和替代缺陷会导致带隙变窄，其中Al空位和Ga空位均使费米能级进入价带，N空位使纳米片显n型性质；替代缺陷会使纳米片显示半金属性质。在光学性质上，缺陷导致纳米片复介电函数虚部低能区出现峰值，说明有电子跃迁的出现。同时空位缺陷导致吸收光谱在低能区有扩展，可见光范围也包含在内。

Abstract

In order to study the effects of point defects on electronic structure and optical properties of Al

0.5

N nanosheets

the classical point defects structures of Al

N vacancies and N substitute Al and N substitute Ga are established. The method of first-principles ultrasoft pseudopotential based on density functional theory and the GGA-PBE exchange interconnect function are used to calculate the energy band

density of states

complex dielectric function

complex refractive index

absorption spectrum and energy loss spectrum. The results show that the vacancy defects and the substitution defects will lead to the band gap getting narrow. The Al vacancy and the Ga vacancy all make the Fermi level enter the valence band

and the N vacancy makes the nanosheet exhibit n-type properties. The substitution defect will make the nanosheet exhibit semi-metallic properties. In terms of optical properties

the defects lead to produce peaks in the low energy region of the imaginary part of the complex dielectric function of the nanosheet

indicating the occurrence of electronic transitions. At the same time

the vacancy defect causes the absorption spectrum to expand in the low energy region

and the visible light range is also included.

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references

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