DFT Insights into Structural, Optoelectronic and Thermodynamic Characteristics of Chalcopyrite AgAl(S₁₋ₓSeₓ)₂

  • Nabil Beloufa Hydrometeorological Institute for Training and Research IHFR, Oran Algeria; Laboratory of Micro and Nanophysics (LaMiN), National Polytechnic School Oran, Oran, Algeria https://orcid.org/0009-0007-5099-5180
  • Mohammed Ouled Ali Laboratory of Micro and Nanophysics (LaMiN), National Polytechnic School Oran, ENPO-MA, Oran, Algeria; Faculty of Matter Sciences, Mathematics and Computer Sciences, University of Ahmed Draia, Adrar, Algeria https://orcid.org/0009-0006-3516-6328
  • Hamza Rekab-Djabri Laboratory of Micro and Nanophysics (LaMiN), National Polytechnic School Oran, ENPO-MA, Oran, Algeria; 4Faculty of Nature and Life Sciences and Earth Sciences, AkliMohand-Oulhadj University, Bouira, Algeria https://orcid.org/0000-0002-2458-1335
  • D. Belfennache Research Center in Industrial Technologies CRTI, Algiers, Algeria https://orcid.org/0000-0002-4908-6058
  • R. Yekhlef Research Center in Industrial Technologies CRTI, Cheraga, Algiers, Algeria https://orcid.org/0000-0003-0646-6453
  • Hamad M. Adress Hasan Chemistry Department, Faculty of Science, Omar Al-Mukhtar University, Libya https://orcid.org/0000-0002-6739-8311
  • Hanan F. Emrayed Chemistry Department, Faculty of Science, Omar Al-Mukhtar University, Libya https://orcid.org/0009-0008-6812-4268
  • Haneebal Saeid Khatab Faculty member in the Chemistry Department, Faculty of Education, Al-Marj, University of Benghazi, Libya
  • Ghada M. Salem Libyan Authority for Scientific Research, Tripoli, Libya https://orcid.org/0000-0002-1830-7049
DOI: https://doi.org/10.26565/2312-4334-2026-3-63
Keywords: AgAl(SxSe1-x)2, FP-LAPW, WC-GGA, mBJ, Vegard law, Debye's quasi-harmonic

Abstract

In this study, we have investigated the structural, optoelectronic, and thermodynamic properties of the quaternary compound AgAl(SxSe1-x)2. This research employed the FP-LAPW method implemented in the Wien2k program and integrated into the density functional theory (DFT) framework. The generalized gradient approximation (WC-GGA) is used to handle the exchange and correlation potential. We have studied the impact of composition on the formation strength, apparent elastic modulus, and volume of the crystal lattice. According to the data collected, no deviation is noted in the compressibility modulus compared to the LCD law, nor in the lattice constant compared to Vegard's law. The approach of Zunger and his collaborators was used to determine the microscopic source of spatial curvature. Compared to previous theoretical research, the band gap values derived from band structure calculations based on the modified Becke-Johnson (mBJ) potential approximation show notable improvements and align much better with experimental results for ternary compounds. The optical properties indicate that the static dielectric constant ε1(0) increases with an increase in concentration x, while the optical gap energy decreases simultaneously; meanwhile, the dielectric function exhibits significant anisotropy in the zz direction. The study of the effects of thermal energy on certain macroscopic characteristics was carried out using Debye's quasi-harmonic model. Nevertheless, the alloys examined showed stability at intermediate temperatures ranging from 0 to 800 K.

 

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Published
2026-09-07
Cited
How to Cite
Beloufa, N., Ali, M. O., Rekab-Djabri, H., Belfennache, D., Yekhlef, R., Hasan, H. M. A., Emrayed, H. F., Khatab, H. S., & Salem, G. M. (2026). DFT Insights into Structural, Optoelectronic and Thermodynamic Characteristics of Chalcopyrite AgAl(S₁₋ₓSeₓ)₂. East European Journal of Physics, (3), 665-680. https://doi.org/10.26565/2312-4334-2026-3-63
Issue
No. 3 (2026): East European Journal of Physics
Section
Original Papers

Copyright (c) 2026 Nabil Beloufa, Mohammed Ouled Ali, Hamza Rekab-Djabri, D. Belfennache, R. Yekhlef, Hamad M Adress Hasan, Hanan F. Emrayed, Haneebal Saeid Khatab, Ghada M Salem

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