Study and analysis of structural, electrical, and optical properties of CaPSe₃ for solar cell application

The several physical properties including structural, electronic, and optical properties of CaPSe<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> have been investigated for the first time for solar cell applications. The possible results of CaPSe<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> have been compared to other perovskite compounds for the reliability of this work. VASP (Vienna Ab initio Simulation Package) was employed during this investigation. In this study, band structure calculation is performed and this compound shows a band gap of 2.12 eV. The band gap meets the optimal band gap of the solar cell. In addition, the optical properties such as absorption, reflectivity, loss function, and refractive index are also added in this report. Moreover, the analysis of toxicity-free, structural stability, high absorption, tunable band gap, low reflectivity, and less loss function reveals the potential utilization of CaPSe<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> in photovoltaic applications. Based on these calculated results, this perovskite is a potential candidate for photovoltaic applications.