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

T.O. Parashchuk^1, , N.D. Freik² and 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

Cite this paper:
T.O. Parashchuk, N.D. Freik and P.M. Fochuk. DFT-Calculations of Thermodynamic Parameters of ZnTe, ZnSe, ZnS Crystals. Physics and Materials Chemistry. 2014; 2(1):14-19. doi: 10.12691/pmc-2-1-3

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 C_V 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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References:

[1]	Tan Jia-Jin, Ji Guang-Fu, Chen Xiang-Rong, Gou Qing-Quan, “Phase Transition and Phonon Spectrum of Zinc-Blende Structure ZnX (X=S, Se,Te)” Commun. Theor. Phys., 53, 1160, 2010.
[2]	Gangadharan, R., Jayalakshmi, V., Kalaiselvi, J., Mohan, S., Murugan, R., Palanivel, B. “Electronic and structural properties of zinc chalcogenides ZnX (X=S, Se, Te)”, Journ. of Alloys Compounds, 359, 22-26, 2003.
[3]	Qteish, A., Munoz. A. “Stability and structural properties of ZnS and ZnSe under high pressure”, Physica Status Solidi (b), 223, 417-423, 2001.
[4]	Malloci, G., Chiodo, L. Rubio, A., Mattoni, A. “Structural and Optoelectronic Properties of Unsaturated ZnO and ZnS Nanoclusters”. Journ. of Phys.Chem. 116, 8741-8746, 2012.
[5]	Ahiska,R., Freik, D., Parashchuk, T., Gorichok I. Quantum chemical calculations of the polymorphic phase transition temperatures of ZnS, ZnSe, and ZnTe crystals. Turkish Journ. of Physics. (In print. Accepted: 25.10.2013).
[6]	Granovsky, PC GAMESS version 7.0, http://classic.chem.msu.su/gran/gamess/index.htmlJ.
[7]	David C. Young. Computational Chemistry: A Practical Guide for Applying Techniques to Real-World Problems. John Wiley & Sons, Inc., New York 2001.
[8]	Hu Cui-E. Zeng Zhao-Yi, Cheng Yan, Chen Xiang-Rong, and Cai Ling-Cang. “First-principles calculations for electronic, optical and thermodynamic properties of ZnS”. Chiness Physics B, 17(10), 3867-3874, 2008.
[9]	E.C. Hu, L.L. Sun, Y.Z. Zeng, R.X. Chen, “Pressure temperature induced phase transition of ZnS from firsr-principles calculations, Chinese Physics Letters”, 25, 675-678. 2008.
[10]	Wang, S. Q. First-principles study of the anisotropic thermal expansion of wurtzite ZnS. Applied Physics Letters, 88(6), 061902-061902-3, 2006.
[11]	William M Haynes, “CRC handbook of chemistry and physics : a ready-reference book of chemical and physical data”, Boca Raton, Fla. : CRC Press 2010.
[12]	Gavrichev, K.S., Sharpataya, G.A., Guskov, V.N., Greenberg, J.H., Feltgen, T., Fiederle, M., Benz, K.W. “High-temperature heat capacity and thermodynamic functions of zinc telluride” Elsevier. Thermochimica Acta, 381, 133, 2002.
[13]	Gorbachuk, N.P., Bolgar, A.S., Sidorko, V.R., Goncharuk, L. V. “Heat Capacity and Enthalpy of Bi2Si3 and Bi2Te3 in the Temperature Range 58-1012 K” Powder Metallurgy and Metal Ceramics 43, 5-6, 284-290, 2004.
[14]	Brooks, L.S. “The Vapor Pressures of Tellurium and Selenium”, J. Am. Chem. Soc. 74, 227, 1952.
[15]	Christensen, N. E., Christensen, O. B. “Electronic structure of ZnTe and CdTe under pressure” Phys. Rev. B. 33, 4739, 1986.
[16]	Nelmes, R.J., McMahon, M.I., Wright, N.G., Allan, D.R. “Structural studies of II–VI semiconductors at high pressure” J. Phys. Chem. Solids, 56, 1995.
[17]	Abrikosov, N.H. Semiconductor compounds, their preparation and properties, Nauka, Moskov, 1970.
[18]	C.S. Dinesh, S. Subodh, Y.K. Vijay, Y.K. Sharma, “Preparation and Optical Properties of ZnTe/ZnTe:Cr Bilayer Thin Films”, Intern. Journ. of Recent Research and Review, II,16-20, 2012.