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The structural, electronic and optical properties of CuGa (Se x S 1-x ) 2 compounds from first-principle calculations

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  • Ke-Sheng Shen
  • Zhao-Yong Jiao
  • Xian-Zhou Zhang
  • Xiao-Fen Huang

Abstract

The structural, electronic and optical properties of the CuGa (Se x S 1-x ) 2 alloy system have been performed systematic within generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) implemented in the Cambridge serial total energy package (CASTEP) code. We calculate the lattice parameters and axial ratio, which agree with the experimental values quite well. The anion position parameters u are also predicted using the model of Abrahams and Bernstein and the results seem to be trustworthy as compared to the experimental and theoretical values. The total and part density of states are discussed which follow the common rule of the conventional semiconductors. The static dielectric tenser and refractive index are summarized compared with available experimental and theoretical values. Also the spectra of the dielectric functions, refractive index, reflectance, absorption coefficient and real parts of photoconductivity are discussed in details. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Suggested Citation

  • Ke-Sheng Shen & Zhao-Yong Jiao & Xian-Zhou Zhang & Xiao-Fen Huang, 2013. "The structural, electronic and optical properties of CuGa (Se x S 1-x ) 2 compounds from first-principle calculations," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 86(11), pages 1-8, November.
    • Handle: RePEc:spr:eurphb:v:86:y:2013:i:11:p:1-8:10.1140/epjb/e2013-40736-4
    DOI: 10.1140/epjb/e2013-40736-4
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    Solid State and Materials;

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