中国物理B ›› 2011, Vol. 20 ›› Issue (3): 36104-036104.doi: 10.1088/1674-1056/20/3/036104

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Be-composition effect on structure, electronic and optical properties of BexZn1-xO alloys

杨向东1, 吕兵2, 令狐荣锋2, 王晓璐2, 周勋3   

  1. (1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China; (3)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
  • 收稿日期:2010-09-06 修回日期:2010-10-22 出版日期:2011-03-15 发布日期:2011-03-15
  • 基金资助:
    Project 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 Gui

Be-composition effect on structure, electronic and optical properties of BexZn1-xO alloys

Lü Bing(吕兵)a)b), Zhou Xun(周勋)b)c), Linghu Rong-Feng(令狐荣锋)a)b), Wang Xiao-Lu(王晓璐)a)b),and Yang Xiang-Dong(杨向东)a)†   

  1. a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China; c College of Science, Guizhou University, Institute of New Optoelectronic Materials and Technology, Guizhou University, Guiyang 550025, China
  • Received:2010-09-06 Revised:2010-10-22 Online:2011-03-15 Published:2011-03-15
  • Supported by:
    Project 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).

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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 (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.

关键词: alloys, optical properties, generalized gradient approximation, BexZn1-xO

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 ($\varGamma$–$\varGamma$) 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.

Key words: alloys, optical properties, generalized gradient approximation, BexZn1-xO

中图分类号:  (Alloys )

  • 61.66.Dk
78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 77.55.hf (ZnO)