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Journal of Chemistry
Volume 2016 (2016), Article ID 8160169, 8 pages
http://dx.doi.org/10.1155/2016/8160169
Research Article

The Influence of Oxygen Substitution on the Optoelectronic Properties of ZnTe

1Center for Computational Materials Science, Department of Physics, University of Malakand, Chakdara 23020, Pakistan
2Government Postgraduate College Charsadda, Charsadda 24420, Pakistan
3Department of Physics, Allama Iqbal Open University, Islamabad 44000, Pakistan
4Department of Physics, Hakim Sabzevari University, Sabzevar 96814, Iran

Received 15 November 2015; Accepted 28 January 2016

Academic Editor: Maria N. D. S. Cordeiro

Copyright © 2016 Imad Khan et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

We communicate theoretical results of the structural, electronic, and optical properties of () in the zincblende structure. The calculations are performed using full potential linearized augmented plane waves (FP-LAPW) method, based on density functional theory (DFT). The structural properties are calculated with simple GGA (PBEsol), while the electronic and optical properties are calculated using mBJ-GGA. The mBJ-GGA is used to properly treat the active d-orbital in their valence shell. The ZnOTe alloy is highly lattice mismatched and consequently the lattice constants and bulk moduli largely deviate from the linear behavior. The calculated bandgaps are in agreement with the experimentally measured values, where the nature of bandgaps is direct for the whole range of except at . We also calculate the bandgap bowing parameter from our accurate bandgaps and resolve the existing controversy in this parameter.