An ab-initio study of electronic and optical properties of RhXO3 (X = Ga, Ag) perovskites

The ab-initio computations were performed to study the electronic and optoelectronic properties of RhXO3 (X = Ga, Ag) using WIEN2k code. The RhGaO3 has band gap of 2.29 eV, and the behavior of RhAgO3 metallic. The sub-TDOS of the studied materials revealed that rhodium and oxygen atoms have significant contributions in the valence band and conduction band formation of both materials. The silver cation is responsible for the reasonable peaks appearing at the Fermi level of RhAgO3, which demonstrated the conducting nature of RhAgO3. The dielectric functions, optical conductivity, energy loss function, absorption coefficient, refractive index, extinction coefficient, and reflectivity are computed for these materials to understand the optical behavior of the studied materials. The analysis of optical properties ensure the RhGaO3 is a promising material for optoelectronics while RhAgO3 has metallic nature.

Ab-initio study on the two-dimensional anisotropic monolayers ScXY (X =S, Se; Y = Cl, Br) for the photocatalytic water splitting applications with high carrier mobilities

Metal oxyhalides have been broadly studied recently due to their hierarchical structures and promising functionalities. Herein, a thorough study of newly modeled monolayers ScXY (X = S, Se; Y =...