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Structural, Electronic and Optical Properties of the Ordered InP1 – xBix: An Ab-Initio Study

  • STRUCTURE OF CHEMICAL COMPOUNDS, QUANTUM CHEMISTRY, SPECTROSCOPY
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Abstract

In this work, we have performed the calculation of the structural, electronic and optical properties of a number of ordered structures of the InP1 – xBix alloys. To study the ternary InP1 – xBix alloys, we have considered four ordered structure. For x = 0.5, we have investigated two arrangements: CuAu–I-like and Chalcopyrite. However, for x = 0.25 and x = 0.75, we have used two other arrangements: Famatinite and Luzonite. We have shown that incorporation of Bi into InP matrix introduces an increase of the lattice constant and variation of the bond lengths In–P and In–Bi. We found a strong reduction of the band gap energy by 47 meV/%Bi accompanied by a strong increase in spin-orbit splitting energy Δso (spin-orbit interaction energy) with increasing Bi composition. We have shown that the Δso exceeds the energy band gap for composition of Bi about 18% (Δso > Eg). Finally, we have calculated the variation of the optical properties of InP1–xBix compounds, such as the dielectric function, refractive index and absorption coefficient versus Bi compositions. This work provides important insights on the InP1–xBix alloys purposing efficient approaches to widen its working region for optoelectronic and spintronic applications.

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Authors and Affiliations

  1. Laboratory of Physics of Materials and Nanomaterials Applied to the Environment (LPMNAE), Faculty of Sciences of Gabes, University of Gabes, 6072, Gabes, Tunisia

    R. Alaya & K. Kourchid

  2. Department of Science, University of Technology and Applied Sciences, 10 P.C:329, Rustaq, Oman

    R. Alaya

  3. Physics Department, Faculty of Science of Jeddah, University of Jeddah, Jeddah, Saudi Arabia

    Y. Althaqafi & M. Mbarki

  4. College of Science, Qassim University, PO Box, 6622, Buraydah, Al-Qassim, Saudi Arabia

    A. Rebey

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  1. R. Alaya
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Alaya, R., Kourchid, K., Althaqafi, Y. et al. Structural, Electronic and Optical Properties of the Ordered InP1 – xBix: An Ab-Initio Study. Russ. J. Phys. Chem. B 17, 868–877 (2023). https://doi.org/10.1134/S1990793123040024

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