Ab initio investigation of the structural, electronic, optical, and thermoelectric properties of absorber materials AuAlS2 and AuInS2 for enhanced solar panel efficiency

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

• chalcopyrite semiconductors
• solar absorbers
• direct band gap
• lattice parameters
• elastic constants
• mechanical stability
• optical absorption
• thermoelectric properties
• solar cell efficiency
• electronic band structure

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• Chalcogenide Semiconductor Thin Films
• Advanced Thermoelectric Materials and Devices
• Crystal Structures and Properties
• chalcopyrite semiconductors
• solar absorbers
• direct band gap
• lattice parameters
• elastic constants
• mechanical stability
• optical absorption
• thermoelectric properties
• Electrical and Electronic Engineering
• Materials Chemistry
• Electronic, Optical and Magnetic Materials
• Engineering
• Materials Science