Journal of Engineering in Industrial Research

h-index: 18     i10-index: 25

DFT Study of Bismide Ternary Alloys GaAs1-xBix: Structural, Electronic, and Optical Properties

Document Type : Original Research Article

Authors

Akeem A. Adewale 1, 2, 3
Conti C. De 2
Surajudeen Otolowo Azeez 1, 4
Kamaldeen O Suleman 5
Hakeem o Oyeshola 1
Ayodele Joshua Abiodun 6
Lukmam Ayobami Sunmonu 1

1 Department of Pure and Applied Physics, Ladoke Akintola University of Technology, Ogbomoso, Nigeria

2 School of Engineering and Sciences, São Paulo State University (UNESP), Rosana, SP 19274-000, Brazil

3 Nanotechnology Research Group (NANO+), Ladoke Akintola University of Technology, Ogbomoso, Nigeria

4 Department of Physical and Chemical Sciences, Federal University of Health Sciences, Ila- Orangun, Nigeria

5 Department of Physics, Nigeria Maritime University, Okerenkoko, Warri, Nigeria

6 Department of Physics, Lead City University, Ibadan, Nigeria

https://doi.org/10.48309/jeires.2025.530888.1245
Abstract
Gallium Arsenide Bismide (GaAsBi) is a III-V semiconductor alloy formed by adding bismuth (Bi) to gallium arsenide (GaAs), resulting in a reduced bandgap and improved optoelectronic properties. Its unique characteristics make it a promising material for advanced photodetector applications and high-efficiency solar cells. The structural, electronic, and optical properties of pristine Gallium Arsenide (GaAs) and its alloy GaAs1-xBix (x = 0.25, 0.5, 0.75, 1) compounds were explored using the first principle approach with a full potential linear augmented plane wave (FPLAPW) method as implemented in WIEN2K code. The structural properties, including lattice constant, volume, and bulk modulus, were assessed after optimization using Murnaghan's equation of state. Electronic properties were determined using two methods such as the generalized gradient approximation in Perdew-Burke-Ernzerhof (PBE) and the modified Becke-Johnson (mBJ) approach for the exchange-correlation potential. Optical parameters including absorption coefficient, reflectivity, conductivity, and others were simulated from a computed dielectric function using the Kramers-Kronig relation.

Graphical Abstract

DFT Study of Bismide Ternary Alloys GaAs1-xBix: Structural, Electronic, and Optical Properties

Keywords

Alloy
Dopant
Electronic structure
Modeling
Optical properties

Subjects

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Journal of Engineering in Industrial Research
Volume 6, Issue 4
Summer 2025
Pages 337-351

  • Receive Date 20 June 2025
  • Revise Date 18 July 2025
  • Accept Date 11 August 2025

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