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Al-N共掺杂ZnO电子结构和光学性质
The Electronic Structure and Optical Properties of Al-N Codoped ZnO
- 发光学报 2010年31卷第4期 页码：509-514
- 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：国家自然科学基金(10674051,60877069)();广东省科技攻关计划(2007A010500011,2008B010200041)资助项目()
DOI：
中图分类号： O472.3;O471.5收稿日期：2009-07-15，
修回日期：2009-09-25，
网络出版日期：2010-08-27，
纸质出版日期：2010-08-27
- 稿件说明：
移动端阅览
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
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
2
Al-N
3
Al-N
4
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.
关键词
Keywords
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