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Chin. Phys. B, 2015, Vol. 24(7): 076106    DOI: 10.1088/1674-1056/24/7/076106

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

Muhammad Zafara, Shabbir Ahmeda, M. Shakila, M. A. Choudharya, K. Mahmoodb
a Simulation Laboratory, Department of Physics, The Islamia University of Bahawalpur 63100, Pakistan;
b Department of Physics, GC University, Faisalabad 68000, Pakistan
Abstract  The structural, electronic, and elastic properties of ZnSe1-xSx 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      Published:  05 July 2015
PACS:  61.72.uj (III-V and II-VI semiconductors)  
  73.20.At (Surface states, band structure, electron density of states) (Elastic moduli)  
Corresponding Authors:  Muhammad Zafar     E-mail:

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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