Structural, electronic and optical properties of M-doped anatase TiO2 (M= Fe or Au): A first principle investigation

The paper presents a study of M-doped anatase TiO2 (M = Fe or Au) electronic structures and optical behaviors within the density functional theory using the revised gradient-corrected Perdew–Burke–Ernzerhof (GGA-PBE), GGA + U, and HSE06 functional frame works along with the ab initio pseudo-potentials method. The results showed that the electronic structures are better described with the GGA + U method indicating that Fe and Au into anatase TiO2 incorporation serves to reduce the absorption under visible-light irradiation. Consequently, the incorporation of Fe-doped anatase TiO2 exhibited the enhanced optical absorption under visible-light irradiation compared to Au doped TiO2 and pure TiO2.