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 SrZrS3 for the solar cell application. Semiconducting nature of SrZrS3 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 SrZrS3, 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 SrZrS3. The optical properties highlight the potential of SrZrS3 material for optoelectronic and photovoltaic applications. The Born stability criteria confirmed the mechanical stability of this compound. Furthermore, its minimum thermal conductivity (Kmin = 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