https://doi.org/10.1140/epjb/s10051-025-00923-4
Regular Article - Computational Methods
First-principles assessment of the structural, phase transition, electronic, elastic and thermal properties of the semiconductor alloys AlSb1–xBix (x = 0, 0.25, 0.5, 0.75, 1)
1
Chemistry, Physics and Biology of Materials Laboratory, Department of Physics, ENSET Skikda Higher Normal School of Technological Education of Skikda, Skikda, Algeria
2
Department of Physics, LRPCSI-University of August 20th 1955, Skikda, Algeria
3
Laboratoire LPR, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba, Algeria
4
Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, 11451, Riyadh, Saudi Arabia
5
Department of Physics, Prof. Rajendra Singh (Rajju Bhaiya) Institute of Physical Sciences for Study and Research, Veer Bahadur Singh Purvanchal University, 222003, Jaunpur, India
6
Laboratoire de Physique Quantique de la Matière et de Modélisation Mathématique (LṔQ3M), Université de Mascara, 29000, Mascara, Algeria
a
hocine.meradji@univ-annaba.dz
b
khenata_rabah@univ-mascara.dz
Received:
30
December
2024
Accepted:
8
April
2025
Published online:
7
May
2025
In this work, an ab-initio assessment of the structural, phase transition, electronic, elastic and thermal properties of the semiconductor alloys AlSb1–xBix (x = 0, 0.25, 0.5, 0.75, 1) was performed. The structural and elastic properties were analyzed using the Wu–Cohen generalized gradient approximation (WC-GGA), revealing that the zinc blende structure is energetically favored over the wurtzite structure. Phase transitions from zinc blende to NaCl and CsCl phases were identified at pressures ranging from 2.18 to 9.96 GPa, as determined using the Gibbs2 code. Electronic properties, calculated using the modified Becke–Johnson (mBJ) potential, indicated direct band gaps (Γ → Γ) for all compositions except AlSb, which exhibited an indirect band gap (Γ → X), suggesting potential optoelectronic applications. Thermal properties, including specific heat, entropy, and thermal expansion, were also investigated, showing consistent trends with increasing temperature. Moreover, the elastic properties revealed that increasing the bismuth (Bi) content generally led to reduced stiffness (lower shear and Young’s moduli), decreased hardness, increased brittleness, and reduced covalent bonding. However, a notable exception was observed at x = 0.75 where enhanced ductility was found; making this composition particularly interesting for balancing elastic properties. The results were compared with existing data for similar materials, providing a comprehensive theoretical foundation for understanding the multifaceted properties of AlSb₁₋ₓBiₓ alloys and their potential for technological applications.
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Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
