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 func-tional (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.

Automated summary

Energy conversion is essential for meeting energy production and consumption needs in the modern era. XGaO3 (X = Ba and Cs) compounds, with their electrical, optical, mechanical, and structural properties, were studied using density functional theory. The compounds showed a cubic pm3m structure with an associated space group. CsGaO3 and BaGaO3 exhibited both direct and indirect band gaps, and the localization of electrons in various bands was analyzed. The optical properties were explored through theoretical dielectric function scales, indicating the potential application of these compounds in light consumption and water splitting.