First-principles calculations of structural, electronic, and thermodynamic properties of ZnO1-xSx alloys

doi:10.1088/1674-1056/23/10/106108

Abstract In this study the pseudo-potential method is used to investigate the structural, electronic, and thermodynamic properties of ZnO_1-xS_x semiconductor materials. The results show that the electronic properties are found to be improved when calculated by using LDA+U functional as compared with local density approximation (LDA). At various concentrations the ground-state properties are determined for bulk materials ZnO, ZnS, and their tertiary alloys in cubic zinc-blende phase. From the results, a minor difference is observed between the lattice parameters from Vegard's law and other calculated results, which may be due to the large mismatch between lattice parameters of binary compounds ZnO and ZnS. A small deviation in the bulk modulus from linear concentration dependence is also observed for each of these alloys. The thermodynamic properties, including the phonon contribution to Helmholtz free energy ΔF, phonon contribution to internal energy ΔE, and specific heat at constant-volume C_V, are calculated within quasi-harmonic approximation based on the calculated phonon dispersion relations.

Keywords: first principles calculations density functional theory (DFT) semiconductor materials structural electronic and thermal properties

Received: 26 December 2013
Revised: 04 May 2014
Accepted manuscript online:

PACS:	61.72.uj	(III-V and II-VI semiconductors)
	73.20.At	(Surface states, band structure, electron density of states)

Corresponding Authors: Muhammad Zafar
E-mail: zafartariq2003@yahoo.com

About author: 61.72.uj; 73.20.At

Cite this article:

Muhammad Zafar, Shabbir Ahmed, M. Shakil, M. A. Choudhary First-principles calculations of structural, electronic, and thermodynamic properties of ZnO_1-xS_x alloys 2014 Chin. Phys. B 23 106108


[30]	Karazhanov S Z, Ravindran P, Grossner U, Kjekshus A, Fjellvag H and Svensson B G 2006 J. Cryst. Growth 287 162

[1]	John T S and Michael H Z 1987 IEEE Trans. Nucl. Sci. 34 1404

[31]	Lambrecht W R L, Rodina A V, Limpijumnong S, Segall B and Meyer B K 2002 Phys. Rev. B 65 075207

[32]	Dong C L, Persson C, Vayssieres L, Augustsson A, Schmitt T, Mattesini M, Ahuja R, Chang C L and Guo J H 2004 Phys. Rev. B 70 195325

[2]	Daniel E H, Wayne P B and Kevin F 2008 IEEE T Comput. 57 1198

[33]	Janotti A and Walle C G V 2006 J. Cryst. Growth 287 58

[3]	Oldham T R and McLean F B 2003 IEEE Trans. Nucl. Sci. 50 483

[4]	Hu Z Y, Liu Z L, Shao H, Zhang Z X, Ning B X, Chen M, Bi D W and Zou S C 2011 IEEE Trans. Nucl. Sci. 58 1347

[34]	Tan J J, Ji G F, Chen X R and Guo Q Q 2010 Commun. Theor. Phys. 53 1160

[35]	Maradudin A A, et al. 1971 Solid State Physics, 2nd edn., Ehrenreich H E (ed.) (New York: Academic) Chap. 4

[5]	Yao X Y, Nathan H, Lawrence T C, Keith E H, David R A and Walter M S 2008 IEEE Trans. Nucl. Sci. 55 3280

[36]	Yu Y et al. 2009 Solid State Sciences 11 1343

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First-principles calculations of structural, electronic, and thermodynamic properties of ZnO1-xSx alloys

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First-principles calculations of structural, electronic, and thermodynamic properties of ZnO_1-xS_x alloys