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)

W. Gouasmia, D. Boudjaadar, F. Oumelaz, O. Nemiri, H. Meradji (), S. Ghemid, A. Boumaza, S. Bin Omran, D. Singh and R. Khenata ()
Additional contact information
W. Gouasmia: ENSET Skikda Higher Normal School of Technological Education of Skikda
D. Boudjaadar: LRPCSI-University of August 20th 1955
F. Oumelaz: ENSET Skikda Higher Normal School of Technological Education of Skikda
O. Nemiri: ENSET Skikda Higher Normal School of Technological Education of Skikda
H. Meradji: Université Badji Mokhtar
S. Ghemid: Université Badji Mokhtar
A. Boumaza: Université Badji Mokhtar
S. Bin Omran: King Saud University
D. Singh: Veer Bahadur Singh Purvanchal University
R. Khenata: Université de Mascara

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 5, 1-19

Abstract: Abstract 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. Graphical abstract

Date: 2025
References: Add references at CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/s10051-025-00923-4 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:98:y:2025:i:5:d:10.1140_epjb_s10051-025-00923-4

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/s10051-025-00923-4

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().