Systematic computational investigation of pressure-driven innovations in the physical characteristics of LaGaO3 perovskite oxide for next-generation solar cells: a DFT and SCAPS-1D study

The hunt for innovative materials to transform photovoltaic technology becomes critical as the world needs more sustainable energy solutions. In the search for better materials for photovoltaic progress, we have explored the LaGaO₃ perovskite oxide under changing pressure using the GGA-PBE and GGA + U exchange–correlation methods. Under 0–100 GPa pressure, this work fully explores the structural, X-ray diffraction, molecular dynamic simulation, electronic, optical, elastic, mechanical, phonon, and thermodynamic characteristics of LaGaO₃. X-ray diffraction guarantees its phase stability; structural studies expose structural stability. Under 0–100 GPa pressure, the electronic characteristics show that the bandgap of LaGaO₃ lowers from 3.266 to 2.603 eV for GGA-PBE and from 3.169 to 2.688 for GGA + U. Optical characteristics show LaGaO₃’s fit for devices designed for light harvesting. LaGaO₃ is mechanically stable and behaves like a ductile material at high applied pressure. Furthermore, thermodynamic characteristics, molecular dynamic simulations, and phonons are included to understand the dynamic stability of the material. Using the One-Dimensional Solar Cell Capacitance Simulator program, we have also proposed a CsGeI₃-based solar cell in order to examine the photovoltaic performance. Our research suggests that LaGaO₃ could be used as an ETL to improve the functionality of photovoltaic due to its wide range bandgap which may enhance the transmittance of incoming sunlight. With stability and efficiency under several working situations, the results imply LaGaO₃ is a potential contender for next-generation solar cells.