First-principles Investigation on the Electronic Structures of Anatase TiO2 codoped with Nitrogen and 3d Transition Metals

Abstract

By means of first-principles density functional theory (DFT) calculations, we study the effect of introducing Nitrogen and 3d transition metals (viz., Cr, Mn, Fe, Co, Ni) as a pair of co-dopants to the electronic structure of anatase TiO₂. Herein, our attempt is to mapped the pattern of the impurity states emergence on the band structures and density of states of anatase TiO₂ for spesicif application such as photocatalysis water splitting. Based on the obtained results, TiO₂ codoped with (N,Co) or (N,Fe) pairs are expected to be more active and efficient photocatalyst compared to pristine anatase TiO₂ due to their synergistic effect of dopant pairs in lowering the overall anatase TiO₂ band gap and simultaneously hindering the possibility of early charge recombination.