First-principles calculations to investigate the structural and electonic properties of tetragonal CaSiO₃ .

Abstract

As an alternative to traditional photovoltaic semiconductors, perovskite materials like ABX₃ have recently caught the interest of researchers. These materials' unique physical traits and specific gap value, which have a significant impact on their overall effectiveness and performance, are what essentially led to this shift in attention. Using the ab initio method calculations. The structural and electrical characteristics of CaSiO₃, a tetragonal compound, are investigated in this work using first-principles calculations based on the full potential-linearized augmented plane wave technique (FP-LAPW) within the density functional theory (DFT). Our study thoroughly examines electrical properties, such as band structure and density of states (DOS), in order to predict CaSiO₃ viability as a potential photovoltaic material. CaSiO₃ is a promising candidate for future exploration because preliminary results indicate that it exhibits semiconductor properties.