Theoretical investigation of sulfur defects on structural, electronic, and elastic properties of ZnSe semiconductor

doi:10.1088/1674-1056/24/7/076106

Abstract The structural, electronic, and elastic properties of ZnSe_1-xS_x for the zinc blende structures have been studied by using the density functional theory. The calculations were performed using the plane wave pseudopotential method, as implemented in Quantum ESPRESSO. The exchange-correlation potential is treated with the local density approximation pz-LDA for these properties. Moreover, LDA+U approximation is employed to treat the “d” orbital electrons properly. A comparative study of the band gap calculated within both LDA and LDA+U schemes is presented. The analysis of results show considerable improvement in the calculation of band gap. The inclusion of compositional disorder increases the values of all elastic constants. In this study, it is found that elastic constants C₁₁, C₁₂, and C₄₄ are mainly influenced by the compositional disorder. The obtained results are in good agreement with literature.

Keywords: first principles calculations density functional theory II-VI semiconductors electronic and elastic properties

Received: 07 November 2014
Revised: 02 February 2015
Accepted manuscript online:

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

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

Cite this article:

Muhammad Zafar, Shabbir Ahmed, M. Shakil, M. A. Choudhary, K. Mahmood Theoretical investigation of sulfur defects on structural, electronic, and elastic properties of ZnSe semiconductor 2015 Chin. Phys. B 24 076106

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Theoretical investigation of sulfur defects on structural, electronic, and elastic properties of ZnSe semiconductor

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