Subsurface depth dependence of nitrogen doping in TiO2 anatase: a DFT study

Abstract

Abstract We report first-principles calculations of the structure and electronic structure of nitrogen-doped TiO2 anatase as a function of the dopant depth below the (101) surface. Specifically we evaluate the depth dependence of the formation energy for a few positions of the N impurity, considering for both substitutional and interstitial sites. We find a significant advantage of interstitial over substitutional positions, and a mild dependence of this formation energy on depth. The lengths of the bonds surrounding the impurity also evolve smoothly with depth. Regarding the electronic structure, we report the main features of the intragap impurity states and the hole-related spin magnetization density surrounding the N impurity.