DFT Insights into Structural, Optoelectronic and Thermodynamic Characteristics of Chalcopyrite AgAl(S₁₋ₓSeₓ)₂
DOI:
https://doi.org/10.26565/2312-4334-2026-3-63Keywords:
AgAl(SxSe1-x)2, FP-LAPW, WC-GGA, mBJ, Vegard law, Debye's quasi-harmonicAbstract
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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