Density Functional Theory investigation of rhombohedral multiferroic oxides for photocatalytic water splitting and organic photodegradation

Abstract

In this work, ab initio simulations based on DFT were performed to evaluate the electronic and optical properties of new multiferroic materials obtained from the A and B cations replacement on R3c structures aiming its application on water splitting and photodegradation of emergent pollutants. Among all the materials proposed, we highlight the GeNiO3, SnNiO3, NiGeO3, NiSnO3, NiPbO3, FeTiO3, FeGeO3, FeSnO3, FeVO3, and PbMnO3 materials, which are potential alternatives for this type of application in at least one spin direction. In particular, the best choice for such application is the FeTiO3 because it can act as an oxidizer as a reducer in the molecular mechanisms to produce radicals in water splitting or organic photodegradation. Furthermore, our methodology represents a useful theoretical tool for the investigation of photocatalytic properties of Solid-State Materials since it can predict the conduction process stability and photocatalytic potential offering very representative results.