物理学报Issue(7)：133-139,7.DOI:10.7498/aps.62.073101
缺陷黄铜矿结构XGa2S4（X=Zn，Cd，Hg）晶体电子结构和光学性质的第一性原理研究
The first principle study of electronic and optical properties of defect chalcopyrite XGa2S4 (X=Zn, Cd, Hg)∗
摘要
Abstract
The electronic and optical properties of the defect chalcopyrite XGa2S4 (X =Zn, Cd, Hg) compounds are studied based on the first-principle calculations. Its structural properties are consistent with the earlier experimental and theoretical results, and its electronic and optical properties are discussed in detail in this paper. The results indicate that the three compounds described hare exhibit an anisotropic behaviour in the intermediate energy range (4 eV—10 eV), and an isotropic behaviour in the low(<4 eV) or high(>10 eV) energy range. The refractive index curves of ZnGa2S4 and HgGa2S4have an inflection point at the plasma frequencyωp, and their reflectivity reaches a maximal value atωp and then declines sharply. Moreover, the calculated optical properties indicate that these compounds can serve as shielding and detecting devices for ultraviolet radiation.关键词
缺陷黄铜矿结构/电子结构/光学性质/第一性原理计算Key words
defect chalcopyrite structure/electronic structure/optical properties/first-principles calculation引用本文复制引用
焦照勇,郭永亮†,牛毅君,张现周..缺陷黄铜矿结构XGa2S4（X=Zn，Cd，Hg）晶体电子结构和光学性质的第一性原理研究[J].物理学报,2013,(7):133-139,7.基金项目
国家自然科学基金(批准号:51072182,51172208,11247314)、浙江省自然科学基金(批准号:Y1110519)、浙江省大学生科技创新活动计划(批准号:2011R406062,2012R406053)和浙江科技学院科研启动基金(批准号:F501108C01)资助的课题 （批准号:51072182,51172208,11247314）
