Oxygen vacancies in N doped anatase TiO_2: Experiment and first-principles calculations

摘要

We have determined the electronic and atomic structure of N doped TiO_2 using a combination of hard x-ray photoelectron spectroscopy and first-principles density functional theory calculations. Our results reveal that N doping of TiO_2 leads to the formation of oxygen vacancies and the combination of both N impurity and oxygen vacancies accounts for the observed visible light catalytic behavior of N doped TiO_2.