Be-composition effect on structure, electronic and optical properties of BexZn1-xO alloys |
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| Authors: | Lü Bing Zhou Xun Linghu Rong-Feng Wang Xiao-Lu Yang Xiang-Dong |
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| Institution: | Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China;School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China;College of Science, Guizhou University, Institute of New Optoelectronic Materials and Technology,
Guizhou University, Guiyang 550025, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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| Abstract: | 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 (Γ--Γ) character, and the bowing coefficients are 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. |
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| Keywords: | alloys optical properties generalized gradient approximation BexZn1-xO |
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