The Electronic Structure and Optical Properties of Al-N Codoped ZnO

GAO Xiao-qi; GUO Zhi-you; ZHANG Yu-fei; CAO Dong-xing

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The Electronic Structure and Optical Properties of Al-N Codoped ZnO

paper | 更新时间：2020-08-12

- The Electronic Structure and Optical Properties of Al-N Codoped ZnO
- Chinese Journal of Luminescence Vol. 31, Issue 4, Pages: 509-514(2010)
- 作者机构：
  
  华南师范大学光电子材料与技术研究所, 广东广州 510631
- 作者简介：
- 基金信息：
- DOI：
  CLC： O472.3;O471.5
- Received：15 July 2009，
  
  Revised：25 September 2009，
  
  Published Online：27 August 2010，
  
  Published：27 August 2010
- 稿件说明：
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高小奇, 郭志友, 张宇飞, 曹东兴. Al-N共掺杂ZnO电子结构和光学性质[J]. 发光学报, 2010,31(4): 509-514

GAO Xiao-qi, GUO Zhi-you, ZHANG Yu-fei, CAO Dong-xing. The Electronic Structure and Optical Properties of Al-N Codoped ZnO[J]. 发光学报, 2010,31(4): 509-514
高小奇, 郭志友, 张宇飞, 曹东兴. Al-N共掺杂ZnO电子结构和光学性质[J]. 发光学报, 2010,31(4): 509-514 DOI：

GAO Xiao-qi, GUO Zhi-you, ZHANG Yu-fei, CAO Dong-xing. The Electronic Structure and Optical Properties of Al-N Codoped ZnO[J]. 发光学报, 2010,31(4): 509-514 DOI：

摘要

基于密度泛函理论的第一性原理

分析了Al-N共掺杂ZnO的电子结构和光学性质。计算了Al-N复合体共掺ZnO的结合能

发现Al-N复合体可以在ZnO中稳定存在

因此Al-N共掺可以提高N在ZnO的固溶度。研究表明:N掺杂ZnO体系

由于N-2p和Zn-3d态电子轨道杂化作用

在费米能级附近引入深受主能级

价带顶和导带底发生位移

导致禁带宽带变窄。而Al-N共掺杂体系

适当控制Al和N的比例

克服了N单掺杂时受主间的相互排斥

降低了受主能级

对改善ZnO的p型掺杂有重要意义。在Al-N共掺ZnO中

Al的引入

导致共掺体系的禁带宽度减小

吸收带边红移

实验现象证实了这一结果。

Abstract

The electronic structures and optical properties of pure and Al-N codoped wurtzite ZnO were calculated using first principle ultrasoft pseudopotential approach of the plane wave based upon the density func-ational theory.Codoped theory showed that

in the ZnO doped system

when the concentration of Al and N equal

Al-N complex formed

N may be fully compensated

but the concentration of N is twice or more times as the concentration of Al

may be the formation of Al-N

Al-N

complex

these complexes are likely to reduce the ionization energy of a single N atom.To verify the feasibility of this approach

we chosen 32-atom supercell model to calculated the electronic structure and related parameters of the Al-N codoped wurtzite ZnO

and analysised the mechanism of the increasing of the hole concentration in Al-N codoped p-type ZnO.Firstly

we calculated the binding energy of Al-N complex codoped ZnO and found that Al-N complex can exist in ZnO stably

therefore Al-N codoped ZnO can improve the N solubility of doping. Studies showed that

due to the orbital hybrid between N-2p and Zn-3d

the Fermi level is deeply into the valence band

the top of the valence band shift up and the bottom of the conduction band shift down

resulting in the band gap narrowed.While proper control the ratio of Al and N

the exclusion between the acceptor atoms weakened and the acceptor level was lower after the Al-N complex doped ZnO.So Al-N codoping is an important method to improve the characteristic of p-type ZnO.Besides

in the Al-N codoped ZnO system

the decrease of band gap and the absorption bandedge red-shift will happen after Al-N codoping

experimental phenomena also approve the result.

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Keywords

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