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Theoretical investigation of the structural stabilities, optoelectronic properties and thermodynamic characteristics of GaPxSb1−x ternary alloys

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Abstract

In this theoretical study, we have investigated the structural, phase transition, electronic, thermodynamic and optical properties of GaPxSb1−x ternary alloys. Our calculations are performed with the WIEN2k code based on density functional theory using the full-potential linearized augmented plane wave method. For the electron exchange-correlation potential, a generalized gradient approximation within Wu–Cohen scheme is considered. The recently developed Tran–Blaha modified Becke–Johnson potential has also been used to improve the underestimated band gap. The structural properties, including the lattice constants, the bulk moduli and their pressure derivatives are in very good agreement with the available experimental data and theoretical results. Several structural phase transitions were studied here to establish the stable structure and to predict the phase transition under hydrostatic pressure. The computed transition pressure (Pt) of the material of our interest from the zinc blende (B3) to the rock salt (B1) phase has been determined and found to agree well with the experimental and theoretical data. The calculated band structure shows that GaSb binary compound and the ternary alloys are direct band gap semiconductors. Optical parameters such as the dielectric constants and the refractive indices are calculated and analyzed. The thermodynamic results are also interpreted and analyzed.

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Acknowledgements

The authors (Khenata and Bin-Omran) extend their sincere appreciation to the Deanship of Scientific Research at King Saud University for funding this work through Research Group (RGP-1438-88).

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Authors and Affiliations

  1. Laboratoire LPR, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria

    F. Oumelaz, O. Nemiri, A. Boumaza, S. Ghemid & H. Meradji

  2. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia

    S. Bin Omran

  3. Laboratoire de Physique et d’Electronique, Faculté des Sciences I, Université Libanaise, Elhadath, Beirut, Lebanon

    F. El Haj Hassan

  4. Department of Physics, Pachhunga University College, Aizawl, 796001, India

    D. P. Rai

  5. Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3 M), Université de Mascara, 29000, Mascara, Algeria

    R. Khenata

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  1. F. Oumelaz
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  2. O. Nemiri
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  3. A. Boumaza
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  4. S. Ghemid
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  5. H. Meradji
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  6. S. Bin Omran
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  7. F. El Haj Hassan
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  8. D. P. Rai
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  9. R. Khenata
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Correspondence to H. Meradji or R. Khenata.

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Oumelaz, F., Nemiri, O., Boumaza, A. et al. Theoretical investigation of the structural stabilities, optoelectronic properties and thermodynamic characteristics of GaPxSb1−x ternary alloys. Indian J Phys 92, 705–714 (2018). https://doi.org/10.1007/s12648-017-1157-1

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  • DOI: https://doi.org/10.1007/s12648-017-1157-1

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