Ab initio investigation of the structural, electronic, optical, and thermoelectric properties of absorber materials AuAlS2 and AuInS2 for enhanced solar panel efficiency
Year: 2025
Type: article
Abstract: In this work, we carried out a detailed ab initio investigation of the chalcopyrite-type semiconductors AuAlS₂ and AuInS₂, addressing their structural, electronic, optical, elastic, and thermoelectric behavior. The calculations were performed using the fullpotential linearized augmented plane wave (FP-LAPW) scheme within the density functional theory (DFT) framework. The optimized lattice constants (a, c) and the internal parameter (u) were found to be consistent with reported experimental and theoretical data. Band structure calculations confirmed the presence of direct band gaps in both materials, a property favorable for photovoltaic and optoelectronic applications. The optical spectra indicated strong absorption within the visible range, supporting their effectiveness as solar absorbers. Elastic constants satisfied the mechanical stability requirements, validating the robustness of the compounds. Moreover, preliminary thermoelectric analysis revealed promising energy-conversion capability, underlining their potential contribution to sustainable energy technologies
Source: Journal of Ovonic Research
Authors: M. Laouamer, Y. Megdoud, S. Remha, A. Mahmoudi, M. Adaika, Y. Benkrima, Ecole Normale Superieure de Ouargla 30000 Algeria, R. Meneceur
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W4416951565