The structural, electronic, elastic and optical properties of AlCu(Se1-xTex)2 compounds from first-principle calculations

被引:9
|
作者
Zhan, Yongzhong [1 ]
Pang, Mingjun [1 ]
Wang, Haizhou [1 ]
Du, Yong [2 ]
机构
[1] Guangxi Univ, Lab Nonferrous Met Mat & New Proc Technol, Minist Educ, Nanning 530004, Guangxi, Peoples R China
[2] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China
基金
中国国家自然科学基金;
关键词
First principles; Structure; Electronic property; Elastic property; Optical property; CUALX2; X; CHALCOPYRITE SEMICONDUCTORS; GROWTH; SE; APPROXIMATION; CRYSTALS; LAYERS; TE;
D O I
10.1016/j.cap.2011.07.032
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The structural, electronic structure, elastic and optical properties of the AlCu(Se1-xTex)(2) compounds have been investigated by using a first-principles method based on density functional theory. The lattice constants of the quaternary compounds AlCu(Se1-xTex)(2) increase with the increasing of Te composition. The calculated lattice constants for the ternary compounds i.e. AlCuSe2 and AlCuTe2 are in good agreement with the experimental data. The band structures show that the compounds have direct band gap and the band gaps are found to vary nonlinearly with composition. The total and part density of states of the quaternary AlCu(Se1-xTex)(2) compounds are discussed. The calculated elastic constants indicate that all of the AlCu(Se1-xTex)(2) compounds are mechanically stable. The bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio v can be obtained by using the Voigt-Reuss-Hill averaging scheme. The B/G ratios of the AlCu(Se1-xTex)(2) compounds indicate that AlCu(Se0.8Te0.2)(2) is ductile and the others are brittle. The Debye temperature of the AlCu(Se1-xTex)(2) compounds decreases a little with increasing Te content except the compound with x = 0.4. The dielectric functions, refractive index, extinction coefficient, absorption spectrums and energy-loss function of the AlCuSe2 and AlCuTe2 are also calculated and discussed in this work. (C) 2011 Elsevier B. V. All rights reserved.
引用
收藏
页码:373 / 379
页数:7
相关论文
共 50 条
  • [1] The structural, electronic and optical properties of CuGa (SexS1-x)2 compounds from first-principle calculations
    Ke-Sheng Shen
    Zhao-Yong Jiao
    Xian-Zhou Zhang
    Xiao-Fen Huang
    The European Physical Journal B, 2013, 86
  • [2] The structural, electronic and optical properties of CuGa(SexS1-x)2 compounds from first-principle calculations
    Shen, Ke-Sheng
    Jiao, Zhao-Yong
    Zhang, Xian-Zhou
    Huang, Xiao-Fen
    EUROPEAN PHYSICAL JOURNAL B, 2013, 86 (11):
  • [3] First-principle calculations of structural, electronic, optical, elastic and thermal properties of MgXAs2 (X = Si, Ge) compounds
    Cheddadi, S.
    Boubendira, K.
    Meradji, H.
    Ghemid, S.
    Hassan, F. El Haj
    Lakel, S.
    Khenata, R.
    PRAMANA-JOURNAL OF PHYSICS, 2017, 89 (06):
  • [4] First-principle calculations of the electronic, optical and elastic properties of ZnSiP2 semiconductor
    Kumar, V.
    Tripathy, S. K.
    JOURNAL OF ALLOYS AND COMPOUNDS, 2014, 582 : 101 - 107
  • [5] First-principle calculations on the structural stability and electronic properties of superhard BxCy compounds
    Li, M. M.
    Fan, Xiaofeng
    Zheng, W. T.
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2013, 25 (42)
  • [6] First-Principle Calculations to Investigate Structural, Electronic, Elastic, Mechanical, and Optical Properties of K2CuX (X=As, Sb) Ternary Compounds
    Mbilo, Mwende
    Musembi, Robinson
    ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 2022, 2022
  • [7] First-principle calculations of structural, electronic, optical and thermodynamical properties of fluorinated graphene
    Kumar, V
    Santosh, R.
    MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 2019, 246 : 127 - 135
  • [8] First-principle calculations of structural, electronic, optical and thermal properties of hydrogenated graphene
    Kumar, V.
    Santosh, R.
    Chandra, S.
    MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS, 2017, 226 : 64 - 71
  • [9] The structural, electronic, optical and thermodynamical properties of hydrofluorinated graphene: First-principle calculations
    Santosh, R.
    Kumar, V
    SOLID STATE SCIENCES, 2019, 94 : 70 - 76
  • [10] First-principle calculations of structural, electronic and optical properties of BaHfxTi1-xO3
    Zhao, Xinyin
    Wang, Yuehua
    Chen, Qiong
    Zhang, Min
    Zhao, Na
    COMPUTATIONAL MATERIALS SCIENCE, 2012, 54 : 119 - 124