Investigation of Thermodynamic Properties in ZnTe, ZnSe, ZnS Crystals using ab initio Calculations

Abstract

Using cluster models for cubic sphalerite for stoichiometric ZnX, X = S, Se, Te crystal was spentcalculation of values of thermodynamic parameters under normal conditions, and was defined the analyticalexpressions of temperature dependences of energy ΔE and enthalpy ΔH, Gibbs free energy ΔG, entropy ΔS. Itwas calculated temperature dependences of the Debye temperature ΘD. The correlation beetwenthermodynamic (ΔE, ΔH, ΔG, ΔS), heat (Cv, Cp, ΘD) parameters of ideal crystals ZnTe, ZnSe, ZnS and theirmain fundamental characteristics (band gap Eg, the contribution of ionization δ, electronegativity ΔX, bindingenergy D, comprehensive compression module B) have been find.Keywords: ClusterModels, Thermodynamic Parameters, First Principle Calculations, Debye Temperature.