Investigation of Thermodynamic Properties in ZnTe, ZnSe, ZnS Crystals using ab initio Calculations
DOI:
https://doi.org/10.15330/pcss.16.2.271-275Keywords:
cluster models, Thermodynamic Parameters, First Principle Calculations, Debye TemperatureAbstract
Using cluster models for cubic sphalerite for stoichiometric ZnX, X = S, Se, Te crystal was spent calculation of values of thermodynamic parameters under normal conditions, and was defined the analytical expressions of temperature dependences of energy ΔE and enthalpy ΔH, Gibbs free energy ΔG, entropy ΔS. It was calculated temperature dependences of the Debye temperature ΘD. The correlation beetwen thermodynamic (ΔE, ΔH, ΔG, ΔS), heat (Cv, Cp, ΘD) parameters of ideal crystals ZnTe, ZnSe, ZnS and their main fundamental characteristics (band gap Eg, the contribution of ionization δ, electronegativity ΔX, binding energy D, comprehensive compression module B) have been find.
References
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[2] R. J. Nelmes, M. I. McMahon, N. G. Wright, D. R. Allan. Structural Studies of II–VI Semiconductors at High Pressure. Phys. Chem. Solids (1995). 56(3-4) 545-549.
[3] S.-H. Wei, A. Zunger. Electronic structure of II-VI compounds and their alloys-role of cation d bands. Journal of Crystal Growth (1990), 86(1) 1-7.
[4] V. P. Vasil’ev. Correlations between the Thermodynamic Properties of II-VI and III-VI Phases. Inorganic Materials (2007), 43(2) 115-124.
[5] C. Zener. Analytic Atomic Wave Functions. Physical Review (1930) 36(1) 51-56.
[6] H. Okada, T. Kawanaka, S. Ohmoto. Study on the ZnSe phase diagram by differential thermal analysis. Journ. Cryst. Growth (1996), 165(1–2) 31–36.
[7] V. N. Guskov, J. H. Greenberg, A. S. Alikhanyan, A. M. Natarovsky, T. Feltgen, M. Fiederle, K. W. Benz. P–T–X Phase Equilibrium in the Zn–Te System. Phys. stat. sol. (2002), 229(1) 137–140.
[8] D. A. Barlow. Predicting the temperature for the solid–solid phase transition in II–VI semiconductor alloys. Journal of Physics and Chemistry of Solids, (2013), 74(3) 406-409.
[9] G. Malloci, L. Chiodo, A. Rubio. Structural and Optoelectronic Properties of Unsaturated ZnO and ZnS Nanoclusters. Journ. of Phys. Chem. (2012), 116, 8741−8746.
[10] Hu Cui-E, Zeng Zhao-Yi, Cheng Yan [a. oth.]. First-principles calculations for electronic, optical and thermodynamic properties of ZnS. Chinese Physics B (2008) 17(10) 3867-3874.
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Published
2015-06-15
How to Cite
Galushchak, M., Boychuk, V., Nykyruy, L., & Parashchuk, T. (2015). Investigation of Thermodynamic Properties in ZnTe, ZnSe, ZnS Crystals using ab initio Calculations. Physics and Chemistry of Solid State, 16(2), 271–275. https://doi.org/10.15330/pcss.16.2.271-275
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