Configuration dependence of the properties of Cd1–xZnxS solid solutions by first-principles calculations

Authors

  • Zhaohui Zhou,

    Corresponding author
    1. State Key Laboratory of Multiphase Flow in Power Engineering (MFPE), International Research Center for Renewable Energy (IRCRE), Xi'an Jiaotong University (XJTU), 28 West Xianning Road, Xi'an, P. R. China
    Search for more papers by this author
  • Jinwen Shi,

    1. State Key Laboratory of Multiphase Flow in Power Engineering (MFPE), International Research Center for Renewable Energy (IRCRE), Xi'an Jiaotong University (XJTU), 28 West Xianning Road, Xi'an, P. R. China
    Search for more papers by this author
  • Po Wu,

    1. State Key Laboratory of Multiphase Flow in Power Engineering (MFPE), International Research Center for Renewable Energy (IRCRE), Xi'an Jiaotong University (XJTU), 28 West Xianning Road, Xi'an, P. R. China
    Search for more papers by this author
  • Liejin Guo

    Corresponding author
    1. State Key Laboratory of Multiphase Flow in Power Engineering (MFPE), International Research Center for Renewable Energy (IRCRE), Xi'an Jiaotong University (XJTU), 28 West Xianning Road, Xi'an, P. R. China
    Search for more papers by this author

Abstract

Cd1−xZnxS solid solutions have drawn much attention for the extensive potential applications. In this paper, we systematically computed the lattice constant, mixing enthalpy and bandgap for each configuration of zinc-blende (ZB) and wurtzite (WZ) type Cd1−xZnxS (x = 0, 0.25, 0.5, 0.75, 1) solid solutions using the first-principles method, and quantitatively revealed that the Zn–S bond was the most critical factor in determining the relative stability among different configurations with the same composition, as well as the order of the bandgap. Using the configuration-averaged method, the average values of these properties, as well as the optical bowing coefficient, were obtained. We estimated the influence of the configuration average on these quantities, indicating that the configuration average significantly affected the mixing enthalpy, which explicitly determined the phase stability of the solid solutions.

Ancillary