Be-composition effect on structure,electronic and optical properties of Be_xZn_(1-x)O alloys  

作　　者：吕兵 周勋 令狐荣锋 王晓璐 杨向东 

机构地区：[1]Institute of Atomic and Molecular Physics,Sichuan University [2]School of Physics and Electronic Science,Guizhou Normal University [3]College of Science,Guizhou University,Institute of New Optoelectronic Materials and Technology, Guizhou University

出　　处：《Chinese Physics B》2011年第3期328-335,共8页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant Nos. 10974139 and 10964002);the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20050610010);the Science-Technology Foundation of Guizhou Province of China (Grant Nos. [2009]2066,[2009]06 and [2010]2146);the Project of Aiding Elites’ Research Condition of Guizhou Province of China (Grant No. TZJF-2008-42)

摘　　要：This paper carries out first principles calculation of the structure, electronic and optical properties of BexZn1-xO alloys based on the density-functional theory for the compositions x = 0.0, 0.25, 0.5, 0.75, 1.0. The lattice constants deviations of alloys obey Vegard＇s law well. The BexZn1-xO alloys have the direct band gap （Г-Г） character, and the bowing coefficients axe less than the available theoretical values. Moreover, it investigates in detail the optical properties （dielectric functions, absorption spectrum and refractive index） of these ternary mixed crystals. The obtained results agree well with the available theoretical and experimental values.This paper carries out first principles calculation of the structure, electronic and optical properties of BexZn1-xO alloys based on the density-functional theory for the compositions x = 0.0, 0.25, 0.5, 0.75, 1.0. The lattice constants deviations of alloys obey Vegard＇s law well. The BexZn1-xO alloys have the direct band gap （Г-Г） character, and the bowing coefficients axe less than the available theoretical values. Moreover, it investigates in detail the optical properties （dielectric functions, absorption spectrum and refractive index） of these ternary mixed crystals. The obtained results agree well with the available theoretical and experimental values.

关 键 词：ALLOYS optical properties generalized gradient approximation BexZn1-xO 

分 类 号：O482.3[理学—固体物理]