First-principles GGA+U Investigation on The Electronic Structure and Optical Properties of Zn1-xMgxO

HE Xu; WU Li-li; REN Sheng-qiang; ZHANG Jing-quan; DU Zheng

doi:10.3788/fgxb20183906.0795

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First-principles GGA+U Investigation on The Electronic Structure and Optical Properties of Zn_1-xMg_xO

更新时间：2020-08-12

- First-principles GGA+U Investigation on The Electronic Structure and Optical Properties of Zn_1-xMg_xO
- Chinese Journal of Luminescence Vol. 39, Issue 6, Pages: 795-801(2018)
- 作者机构：
  
  1. 四川大学材料科学与工程学院,四川成都,610101
  2. 国家超级计算深圳中心, 广东深圳 518055
  3. 成都纺织高等专科学校,四川成都,611731
- 作者简介：
- 基金信息：
  
  Supported by 863 National High Technology Research and Development(2015AA050610)
- DOI：10.3788/fgxb20183906.0795
  CLC： 0471.5;O472+.3
- Received：02 August 2017，
  
  Revised：13 September 2017，
  
  Published Online：12 January 2018，
  
  Published：05 June 2018
- 稿件说明：
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何旭, 武莉莉, 任胜强等. Zn1-xMgxO电子结构及光学性质的第一性原理GGA+U方法研究[J]. 发光学报, 2018,39(6): 795-801

HE Xu, WU Li-li, REN Sheng-qiang etc. First-principles GGA+U Investigation on The Electronic Structure and Optical Properties of Zn1-xMgxO[J]. Chinese Journal of Luminescence, 2018,39(6): 795-801
何旭, 武莉莉, 任胜强等. Zn1-xMgxO电子结构及光学性质的第一性原理GGA+U方法研究[J]. 发光学报, 2018,39(6): 795-801 DOI： 10.3788/fgxb20183906.0795.

HE Xu, WU Li-li, REN Sheng-qiang etc. First-principles GGA+U Investigation on The Electronic Structure and Optical Properties of Zn1-xMgxO[J]. Chinese Journal of Luminescence, 2018,39(6): 795-801 DOI： 10.3788/fgxb20183906.0795.

摘要

Mg掺杂ZnO形成的固溶体Zn

O（ZMO）（0

0.25）是一种带隙较宽、电子学性质可调控的半导体材料，在薄膜太阳电池及光电设备的透明电极等方面具有重要的应用价值。基于密度泛函理论下的第一性原理超软赝势方法，采用GGA+

计算了ZMO的电子结构和光学性质。计算结果表明，随着

值的增加，ZMO的禁带宽度由

=0时的3.32 eV增加到

=0.25时的3.78 eV；光吸收边及反射谱和能量损失谱均发生明显蓝移，峰值存在于紫外光区。计算结果与实验结论相符合。

Abstract

Mg substitution in ZnO can form ternary alloys Zn

O(ZMO)(0

0.25)which has wide band gap and tunable electronic properties. So ZMO has a large application in transparency electrode of thin-film solar cells and optoelectronic device. The electronic structure and optical properties of ZMO ternary alloys were calculated using first-principles calculations based on the density functional theory combined with GGA+

approach. The calculation results show that the doping of magnesium leads to an apparent change of the electronic structure of ZMO. With Mg concentration increasing

the band gap of ZMO widens from 3.32 eV(

=0) to 3.78 eV(

=0.25). In addition

the absorption edge exhibits a blue shift with Mg concentration increasing. At the same time

the reflectivity and loss-function show mainly in the ultra-violet region

which is similar to those of optical absorption. The calculation results are in good agreement with the experiment.

关键词

Keywords

references

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