Elastic, optoelectronic and photocatalytic properties of semiconducting CsNbO3: first principles insights

The cubic phase of CsNbO3 (CNO) perovskite has been hypothesized to investigate the elastic, electronic, photocatalytic, and optical properties for various technological applications using first-principles method. The pressure dependent structural stability has been confirmed from computed elastic constants. Relatively high value of elastic moduli, large hardness and toughness suggested that CNO would be applicable to design industrial machineries. The ductile to brittle transition is noticed at 20 GPa. The indirect bandgap of CNO proclaims its suitability for photovoltaic and IR photodetector applications. The total and partial density of states are calculated to show in evidence the contribution of individual atomic orbitals in the formation of bands. The pressure changes orbitals hybridization which can be substantiated by the change in the bandgap. Strong covalency of the Nb-O bond and antibonding character of Cs-O have been anticipated by the Mulliken population analysis and by the contour maps of electron charge density. The low carrier effective mass and high mobility carriers predict the good electrical conductivity of the material. The calculated values of conduction and valance band edge potential illustrate the excellent water-splitting and environmental pollutants degradation properties of CNO.

Automated summary

The cubic phase of CsNbO3 perovskite has been studied using first-principles method to investigate its elastic, electronic, photocatalytic, and optical properties for various technological applications. The effects of pressure on structural stability have been confirmed through computed elastic constants. The material's high elastic moduli, hardness, and toughness suggest its potential application in industrial machinery design. The material exhibits a ductile to brittle transition at 20 GPa and has an indirect bandgap suitable for photovoltaic and IR photodetector applications. The study also analyzes the contribution of individual atomic orbitals to band formation and characterizes the bonding and electron charge density distribution.