ZnSe掺Cu与Zn空位缺陷的稳定性、电子结构与光学 - Ingenta Connect.PDF

See discussions, stats, and author profiles for this publication at: /publication/257644899 Structural, Elastic, Electronic and Optical Properties of Zinc-Blende MTe (M=Zn/Mg) Article in CT PHYSICO-CHIMIC SINIC · May 2013 DOI: 10.3866/pku.whxb201303044 CIT TIONS RE DS 3 81 4 authors, including: Lei Guo Tongren University 52 PUBLIC TIONS 217 CIT TIONS SEE PROFILE Some of the authors of this publication are also working on these related projects: corrosion inhibitor View project Quantum chemical calculations, molecular dynamics simulation and experimental studies of using some azo dyes as corrosion inhibitors for iron. View project ll content following this page was uploaded by Lei Guo on 29 June 2017. The user has requested enhancement of the downloaded file. ll in-text references underlined in blue are added to the original document and are linked to publications on ResearchGate, letting you access and read them immediately. 物理化学学报(Wuli Huaxue Xuebao) December Acta Phys. ⁃Chim. Sin. 2012, 28 (12), 2845-2851 2845 [Article] doi: 10.3866/PKU.WHX ZnSe 掺Cu 与Zn 空位缺陷的稳定性、电子结构与光学性质 郭 雷 胡 舸* 张胜涛 (重庆大学化学化工学院, 重庆400044) 摘要: 采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法, 对ZnSe 闪锌矿结构本体、掺入p 型 杂质Cu(Zn0.875Cu0.125Se)及Zn 空位(Zn0.875Se)超晶胞进行结构优化处理. 计算并详细分析了缺陷体系的形成能 和三种体系下ZnSe 材料的态密度、能带结构、集居数、介电和吸收光谱. 结果表明: 在Zn 空位与Cu 掺杂ZnSe 体系中, 由于空位及杂质能级的引入, 禁带宽度有所减小, 吸收光谱产生红移; 单空位缺陷结构不易形成, Zn0.875Se 结构不稳定, Cu 掺杂ZnSe 结构相对更稳定. 关键词