物理学报2012，Vol.61Issue(12)：442-451,10.
半导体材料AAl^2C4（A=Zn，Cd，Hg；C=S，Se）的电子结构和光学性质
Electronic structures and optical properties of AAl2C4 （A = Zn, Cd, Hg; C S, Se） semiconductors＊
摘要
Abstract
First-principles density functional calculations are pertbrmed to study the geometries, the electronic anct me optical propemes or A^ⅡA12C^Ⅵ （A = Zn, Cd, Hg; C = S, Se） semiconductors each with a defect chalcopyrite structure. For the linear optical properties, five compounds show good transmissions of light in the IR and part of visible regions, and among them HgA12S4 and HgA12Se4 possess moderate birefringences. For the nonlinear optical properties, the strong second harmonic generation （SHG） response can be expected for these crystals, and the large static SHG coefficients （〉 20 pro/V） are predicted in this work. The SHG response of A^ⅡA12C4Ⅵsemiconductors can be attributed to the transitions from the bands near the top of valence band which are derived from S/Se p states to the unoccupied bands that are contributed by p states of A1 and Hg atoms. By comparing with the optical properties of the commercialized AgGaC2 crystals, our results indicate that HgA12S4 and HgA12Se4 compounds are good candidates for the second-order nonlinear optical crystals in the IR region.关键词
缺陷型黄铜矿结构/密度泛函理论/能带结构/光学性质Key words
defect chalcopyrite structure/density functional theory/band structure/optical property分类
化学化工引用本文复制引用
陈懂,肖河阳,加伟,陈虹,周和根,李奕,丁开宁,章永凡..半导体材料AAl^2C4（A=Zn，Cd，Hg；C=S，Se）的电子结构和光学性质[J].物理学报,2012,61(12):442-451,10.基金项目
国家自然科学基金重大研究计划培育项目（批准号：90922022）和福州大学科技发展基金（批准号：2008-XQ.07）资助的课题. （）
