Exploring the physical characteristics of chalcogenide SrZrS3 perovskite: Insights for photovoltaic use

Abstract In this study, first-principle-based Density functional Theory (DFT) have been utilized to investigate the electronic, optical, mechanical and thermal properties of SrZrS 3 for the solar cell application. Semiconducting nature of SrZrS 3 was found via the investigation of electronic band structure and density of state (DOS). Electronic band structures reveal direct bandgap semiconductor properties with values 0.57 eV in Perdew-Burke-Ernzerhof functional (PBE) method, and 1.28 eV is in hybrid Functional (HSE06) method for SrZrS 3 , suggesting specific applications in photovoltaic (PV) cell. Significant constant such as absorption, reflectivity, refractivity, and loss function were also calculated to evaluate the optical properties of SrZrS 3 . The optical properties highlight the potential of SrZrS 3 material for optoelectronic and photovoltaic applications. The Born stability criteria confirmed the mechanical stability of this compound. Furthermore, its minimum thermal conductivity ( K min = 0.66 Wm −1 K −1 ) is adequate for maintaining performance without excessive heat buildup, making it suitable for high-efficiency solar cells. Graphical Abstract