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华南师范大学 光电子材料与技术研究所, 广东 广州 510631
收稿:2009-07-15,
修回:2009-9-25,
网络首发:2010-08-27,
纸质出版:2010-08-27
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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
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。
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