Structural, electronic, optical, elastic and thermodynamic properties of AgInSe₂ from first principles

AgInSe₂ with chalcopyrite structure has attracted intense attention applications. To gain a deeper understanding of such emerging material. Herein, density functional theory calculations have been carried out to investigate elastic, electronic and optical properties. It is obvious that the optimized structural parameters and elastic constants exhibit astonishing consistency in theory and experiment results. Furthermore, the mechanical stability of AgInSe₂ has been confirmed by calculating the elastic constants. By virtue of determining the band structure and density of states, the crystal belongs to the semiconductor with a direct band gap of about 0.701 eV. Also, the optical properties of AgInSe₂ is performed for the energy range 0–25 eV. Eventually, the pressure and temperature dependencies of the thermodynamic properties are obtained in the ranges of 0–50 GPa and 0–1000 K. This work aims to enhance a comprehensive understanding of AgInSe₂ and establish a solid foundation for industrial applications.