Analysis of XGaO3 (X = Ba and Cs) cubic based perovskite materials for photocatalytic water splitting applications: a DFT study

Energy conversion has become an important technology for meeting energy production and consumption in the modern era. Water splitting and solar cell technologies are projected to close the gap between demand and consumption. Therefore, XGaO₃ (X = Ba and Cs) compounds having characteristics i.e., electrical, optical, mechanical, and structural are depicted by using a density functional theory (DFT) based CASTEP software with ultrasoft pseudo-potential plane-wave and Generalized Gradient Approximation and Perdew Burke Ernzerhof exchange correlation functional (GGA-PBE). According to the findings, all of these compounds have a cubic "pm3m" structure with space group 221. The CsGaO₃ and BaGaO₃ have direct and indirect band gaps, with respect to electronic band-structure recreations. Density of states like total density of states (TDOS) and partial density of states (PDOS) commend the extent of localization of electrons in numerous bands. The optical properties of these compounds are explored by adjusting dispersion curve/relation for theoretical dielectric function (DF) scale to the corresponding peaks. As a result, these materials could be used to consume light in the visible zone via photo catalysis. CsGaO₃ in combination with BaGaO₃ can produce effective results, so these compounds have a remarkable potential application for sensing and water splitting.