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DFT-Calculations of Thermodynamic Parameters of ZnTe, ZnSe, ZnS Crystals

T.O. Parashchuk1,, N.D. Freik2, P.M. Fochuk3

1Department of Physics and Chemistry of Solid State

2Physics and Chemistry Institute, SHEE “Vasyl Stefanik Precarpathian National University”, Ivano-Frankivsk, Ukraine

3Department of Inorganic Chemistry, Yuriy Fedkovych Chernivtsi National University, Chernivtsi, Ukraine

Physics and Materials Chemistry. 2014, 2(1), 14-19. DOI: 10.12691/pmc-2-1-3
Published online: August 25, 2017

Abstract

Based on the analysis of the crystal and electronic structure of semiconductors ZnX (X=Te,Se,S) in cubic phase there have been built the cluster model for calculation of the geometric and thermodynamic parameters. The method of consideration of the boundary conditions for the proposed cluster models has been presented. Based on the results of ab initio quantum-chemical calculations of the crystal structure of molecular clusters the temperature dependence of formation energy ∆E, formation enthalpy ∆H, Gibbs free energy ∆G, entropy ∆S, specific heat capacity at constant volume CV have been defined. Computer calculations of the thermodynamic parameters were carried out with the help of density functional theory (DFT), using hybrid valence base set B3LYP. Also, in the work have been derived analytical expressions of temperature dependences of the presented thermodynamic parameters, which have been approximated by a quantum-chemical calculation data using mathematical package Maple 14.

Keywords:

DFT, cluster model, quantum chemistry, Zinc chalcogenide, thermodynamic parameters
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