Elastic, optoelectronic, and photocatalytic characteristics of semiconducting Cesium Niobium Oxide: First principles analysis

Abstract

The potential applications of the cubic phase of CsNbO3 perovskite have been explored by examining its elastic, electronic, and photocatalytic characteristics using a first-principles approach. The structural robustness when subjected to pressure has been verified by studying the computed elastic constants. Its substantial elastic moduli, hardness, and toughness values propose its suitability for various engineering applications. A transition from flexibility to fragility is observed at pressures exceeding 10[Formula: see text]GPa. The CsNbO3 material demonstrates an indirect and narrow band gap, making it a promising candidate in optoelectronic applications. Changes in the band gap due to pressure indicate adjustments in orbital hybridization. The material’s low effective carrier mass and high carrier mobility anticipate favorable electrical conductivity. Assessments of the potentials at the conduction band (CB) and valence band (VB) edges underscore the remarkable capacity of CsNbO3 for activities such as water-splitting and promoting sustainable energy production.