Abstract： By the first-principles based on the theory of density function, the electronic structures and optical properties of pure, In doped, Ga doped and In-Ga co-doped pure ZnO were calculated. The results indicate that the unit cell volume of In-doped ZnO decreases and the unit cell volume of Ga-doped ZnO increases. The unit cell volume expansion of In-Ga co-doped ZnO is decided by Ga. The width of forbidden band decreases and the conductive ability is enhanced after introducing the impurity energy level into the forbidden band of ZnO. The absorption ability of In-Ga co-doped ZnO absorption band edge red-shift decreases with the wave length of visible light ranges from 302.3 to 766.8 nm.

Keywords: In-Ga co-doped; electronic structure; optical property; first-principles

中图分类号：TG146.4           文献标志码：A

文章编号：1008-5548（2014）05-0033-04

DOI:10.13732/j.issn.1008-5548.2014.05.008

收稿日期：2013-12-23， 修回日期：2014-01-09，在线出版时间：2014-10-11。

基金项目：国家自然科学基金项目，编号：61306098；河北省自然科学基金 项 目 ， 编 号 ：E2012201088； 河北省高等学校科学研 究项目ZH2012019；河北省保定市科学技术研究与发展计划，编号：11ZG030；河北大学自然科学基金项目，编号：2011-219。

第一作者简介：闫小兵(1983—)，男，博士，副教授，研究方向为阻变、铁性薄膜和器件以及电荷俘获存储器。 E-mail:xiaobing_yan@126.com。