First principle study of Nb defects in anatase (101) TiO2 surface

In this work, effects of Niobium (Nb) defects on TiO2 surface using density functional theory (DFT) are investigated. Based on formation energy of the defects, their occurrences in two different extreme conditions, O-rich and O-poor conditions, are evaluated. Effects of Nb defects on surface and its electronic structure are studied and it is demonstrated that Nb doping widens valence band in deep energy level leaving the band gap without any change and it also lowers oxygen vacancy defect concentration due to the stronger bonding of Nbsub defect with oxygen atoms specially bridging oxygen (most probable defect site for Oxygen vacancy). Higher density of Nb substitutional defects (Nbsub) are examined and it is shown that higher density doping of TiO2 surface leads to uniform distribution of defects over the anatase structure as a result of interaction of Nb defects when they are close and this fact prevents segregation of Nb atoms in Nb-doped TiO2.