物理化学学报Issue(5)：920-928,9.DOI:10.3866/PKU.WHXB201303041
AgGa（S1-xSex）2固溶体的电子结构和光学性质
Electronic Structures and Optical Properties of AgGa(S1-xSex)2 Solid Solutions
摘要
Abstract
Density functional theory (DFT) based on the plane wave basis set was used to investigate the geometries, electronic structures, and linear and second-order nonlinear optical properties of a series of AgGa(S1-xSex)2 solid solutions with chalcopyrite structures. The compounds showed similar band structures, and band gaps decreased with increasing x value. When 22.56%Hartree-Fock exchange was employed, the solid solution band gaps predicted by hybrid PBE functionals were consistent with experimental values. The optical properties of AgGa(S1-xSex)2 solid solutions, including refractive index, birefringence, reflectivity, adsorption coefficient, and second harmonic generation coefficient, changed regularly with composition. The range of variation was between that for AgGaS2 and AgGaSe2. The results indicated that crystals with specialized optical performances could be designed.关键词
AgGaS2-AgGaSe2固溶体/密度泛函理论/电子结构/二阶倍频效应/光学性质Key words
AgGaS2-AgGaSe2 solid solution/Density functional theory/Electronic structure/Second harmonic generation/Optical property分类
化学化工引用本文复制引用
周和根,温兴伟,方振兴,李奕,丁开宁,黄昕,章永凡..AgGa（S1-xSex）2固溶体的电子结构和光学性质[J].物理化学学报,2013,(5):920-928,9.基金项目
国家自然科学基金(90922022),福建省自然科学基金(2012J01032)和福州大学科技发展基金(2012-XQ-11)资助项目.The project was supported by the National Natural Science Foundation of China (90922022), Natural Science Foundation of Fujian Province, China (2012J01032), and Scientific Development Fund of Fuzhou University, China (2012-XQ-11) （90922022）
