Effects of oxygen vacancy on 3d transition-metal doped anatase TiO2: First principles calculations

In this work, systematic study of the formation energy, crystalline and electronic structures of 3d transition metal (Sc, V, Cr, Mn, Fe, Co and Ni) doped anatase TiO2 specimens with and without oxygen vacancy has been carried out by the first principles calculations. The impurity states located at the band gaps enhance the visible light absorption, and the oxygen vacancy result in the E-F move into the CB for some doped systems, which induce the Ti3+ ions and promote the separation of photogenerated carriers. Doping and oxygen vacancy can change the hybrid strength and MP value of TM-O bonding which has the approximately linearly with the band gap. (C) 2016 Elsevier B.V. All rights reserved.