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Ab Initio Investigation of the Structural, Electronic and Optical Properties of Cubic GaAs1−x P x Ternary Alloys Under Hydrostatic Pressure

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Abstract

The structural, electronic and optical properties of the GaAs1−x P x ternary alloys together with their binary GaP and GaAs compounds were investigated in the zinc-blende (ZB) phase using the density functional theory. The lattice constant of the GaAs compound decreases while its bulk modulus increases when the doping concentration of the P dopant is increased. In addition, both parameters (lattice constant and bulk modulus) show small deviations from the linear concentration dependence. The energy band gap of the GaAs compound is of the direct nature, which increases with the increase in the P dopant concentration, whereas at higher P dopant concentration, the band gap shifts from direct to indirect character. On the other hand, the hydrostatic pressure has a significant effect on the band structure of the investigated compounds where the binary GaAs compound changes from a direct band gap semiconductor to an indirect band gap semiconductor at P ≥ 5 GPa. Furthermore, the pressure-dependence of the optical properties of the GaAs, GaP and GaAs0.75P0.25 alloy were also investigated, where the calculated zero frequency refractive index and the dielectric function are also compared with the experimental results as well as with different empirical models.

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Acknowledgements

The authors (Khenata and Bin-Omran) acknowledge the financial support provided by the Deanship of Scientific Research at King Saud University for funding this work through research group project No: RPG-VPP-088.

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Authors and Affiliations

  1. Physics Department, University of Sidi-bel-Abbes, 22000, Sidi-Bel-Abbes, Algeria

    R. Moussa

  2. Computational Materials Laboratory, University of Sidi-bel-Abbes, 22000, Sidi-Bel-Abbes, Algeria

    A. Abdiche, B. Abbar & R. Riane

  3. Department of Sciences and Technology, Ibn Khaldoun University of Tiaret, Postbox 78-Zaaroura, 14000, Tiaret, Algeria

    M. Guemou

  4. Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan

    G. Murtaza

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

    SAAD Bin Omran

  6. Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3 M), Département de Technologie, Université de Mascara, 29000, Mascara, Algeria

    R. Khenata

  7. Theoretical Physics of Condensed Matter Laboratory, Yuzuncu Yil University, 65080, Van, Turkey

    F. Soyalp

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  1. R. Moussa
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  2. A. Abdiche
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  3. B. Abbar
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  4. M. Guemou
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  7. SAAD Bin Omran
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  8. R. Khenata
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Correspondence to A. Abdiche or R. Khenata.

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Moussa, R., Abdiche, A., Abbar, B. et al. Ab Initio Investigation of the Structural, Electronic and Optical Properties of Cubic GaAs1−x P x Ternary Alloys Under Hydrostatic Pressure. J. Electron. Mater. 44, 4684–4699 (2015). https://doi.org/10.1007/s11664-015-4048-2

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  • DOI: https://doi.org/10.1007/s11664-015-4048-2

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