A DFT Investigation for structural, electronic, optical, and elastic properties of inorganic oxide perovskites CsXO3 (X = Ti, Mn, Cu) for photosensitive applications

Abstract

The investigation of inorganic oxide perovskites, specifically CsXO3 (X = Ti, Mn, Cu), has been carried out utilizing density functional theory (DFT) to gain deeper insights into their structural electronic, optical, and elastic attributes. The calculated band gaps for CsTiO3, CsMnO3 and CsCuO3 are determined to be 1.68 eV, 3.26 eV, and 4.62 eV, respectively, while the lattice parameters are measured at 4.098 Å, 3.987 Å, and 4.059 Å. Our findings indicate that CsMnO3 and CsCuO3 possess moderate-sized, indirect band gaps, showcasing potential for enhanced conductivity. And CsTiO3 shows direct band gap. Additionally, CsTiO3 and CsCuO3 exhibit ductile and anisotropic behavior, as evidenced by both Poisson's ratio and the anisotropic factor. And CsMnO3 shows brittle nature. The anisotropic factors are 2.14 for CsTiO3, 1.99 for CsMnO3, and 1.89 for CsCuO3, whereas the Poisson's ratios are measured at 0.45, 0.34, and 0.49, respectively. Notably, CsTiO3 demonstrates significant photovoltaic activity within the visible spectrum, accompanied by a high optical conductivity and absorption coefficient, positioning it as a promising material for solar cell applications. The favorable attributes of CsTiO3 suggest its potential suitability for integration in optical and electronic devices.