Cr-N共掺ZnO体系的电子结构及其光学性质  

Electronic structure and optical properties of Cr-N codoped ZnO by first-principles calculations

作　　者：苏蓓蓓[1,2] 桂青凤[1] 崔磊[3] 杜亮[2] 潘靖[1] 

机构地区：[1]扬州大学物理科学与技术学院,江苏扬州225002 [2]无锡科技职业学院,江苏无锡214001 [3]宿迁学院基础部,江苏宿迁223800

出　　处：《扬州大学学报（自然科学版）》2013年第3期23-26,56,共5页Journal of Yangzhou University：Natural Science Edition

基　　金：国家自然科学青年基金资助项目(11104239;11104240);江苏省高校自然科学基金资助项目(12KJB140011);江苏省研究生创新计划项目(CXLX12-0906)

摘　　要：基于第一性原理的密度泛函理论,分析了Cr-N共掺ZnO体系的电子结构,计算了材料的光吸收性质,并与单掺N,Cr的ZnO体系进行了比较.结果表明:Cr-N共掺ZnO体系不仅可提高其对紫外光的吸收,而且能明显改善对可见光的吸收,较之单掺ZnO体系,共掺体系的稳定性得到了提高;阴-阳离子共掺的方法提高了ZnO材料对可见光的利用率,由于阴-阳离子间的库仑相互作用,从而使体系的结构更加稳定.Based on first principles calculations within density functional theory, the electronic structure and optical properties of Cr-N codoped ZnO are studied and compared with N-, Cr- monodoped ZnO. The results show that Cr-N codoping can significantly enhance optical absorption not only in ultraviolet region but also in visible region. Additionally, Cr-N codoping improves the stability in comparison with monodoping. Anion-cation codoping can enhance the visible-light absorption but also improve the stability due to the strong electrostatic attraction between anion and cation.

关 键 词：氧化锌 第一性原理 电子结构 光学性质 

分 类 号：O471.5[理学—半导体物理] O472.3[理学—物理]