缺陷黄铜矿结构XGa2S4(X=ZnCdHg)晶体电子结构和-物理学报.PDF

See discussions, stats, and author profiles for this publication at: /publication/278131258 The first principle study of electronic and optical properties of defect chalcopyrite XGa2S4 (X = Zn, Cd, Hg) Article in Acta hysica Sinica -Chinese Edition- · April 2013 DOI: 10.7498/aps.62.073101 CITATION READS 1 35 4 authors, including: Z. Y. Jiao Yongliang Guo Henan Normal University East China Normal University 95 UBLICATIONS 356 CITATIONS 13 UBLICATIONS 1 CITATIONS SEE ROFILE SEE ROFILE Some of the authors of this publication are also working on these related projects: electronic transport View project All content following this page was uploaded by Yongliang Guo on 17 August 2016. The user has requested enhancement of the downloaded file. 物理学报 Acta Phys. Sin. Vol. 62, No. 7 (2013) 073101 缺陷黄铜矿结构X Ga2S4 (X Zn, Cd, Hg) 晶体电子结 构和光学性质的第一性原理研究* † 焦照勇 郭永亮 牛毅君 张现周 ( 河南师范大学物理与电子工程学院, 新乡 453007 ) ( 2012 年9 月21 日收到; 2012 年11 月23 日收到修改稿) 采用基于密度泛函理论(DFT) 的第一性原理超软赝势方法对缺陷黄铜矿结构X Ga S (X Zn, Cd, Hg) 晶 2 4 体的晶格结构、电学以及光学性质进行了对比研究. 分析比较了它们的晶格常数、键长、能带结构、态密度、 介电函数、折射率和反射系数等性质, 并总结其变化趋势. 结果表明: 这三种材料的光学性质在中间能量区域 (4 eV—10 eV) 表现出较强的各向异性, 而在低能区域( 4 eV) 和高能区域( 10 eV) 各向异性较弱. ZnGa S 和 2 4