Electronic, mechanical, optical and photocatalytic properties of perovskite RbSr2Nb3O10 compound

•Electronic, optical and photocatalytic properties of RbSr2Nb3O10 are studied.•The layered perovskite RbSr2Nb3O10 exhibits elastic and optical anisotropy.•The studied semiconductor shows indirect and narrower bandgap.•Small carrier effective mass is revealed, implying good electrical conductivity.•Predicted strong redox potential for water splitting and pollutant decomposition. Development of suitable photocatalyst materials is a major challenge for applications in photocatalytic water splitting and degradation of pollutants. In this respect, the triple-layered perovskite RbSr2Nb3O10 shows promising photocatalytic properties and have the potential to be used in photocatalytic water splitting and degradation of pollutants. Herein, we have investigated the mechanical stability, electronic and optical properties, and redox potential of RbSr2Nb3O10 by using a first-principles density functional theory (DFT) calculations. The investigated elastic properties reveal that the perovskite RbSr2Nb3O10 is mechanically stable and elastically anisotropic. The studied electronic band structure confirms that the material RbSr2Nb3O10 is a semiconductor with indirect bandgap energy having the band gap value of 2.37 eV. The calculated low values of electron and hole effective masses suggest that the considered material have better electrical conductivity compared to other conventional semiconductors. The narrow bandgap and the small carrier effective mass of hole support the strong oxidation ability, which is favourable for the migration of charge carriers to the surface to facilitate the photocatalytic reaction. The suitable band edge potential indicates that electron-hole pairs are created upon photon absorption suggesting the material has the ability to split water into hydrogen and oxygen. The optical property investigation indicates the directional variation of the bandgap and other properties. Furthermore, the significant optical anisotropy along different polarization directions ascribed the lowering of crystal symmetry. Therefore, it is expected that our findings can be useful to develop high-performance photocatalytic device for water splitting and decompose of environmental pollutants.