title: New insights into the origin of visible light photocatalytic activity of nitrogen-doped and oxygen-deficient anatase TiO2.
abstract: The spin-polarized plane-wave pseudopotential method, based on density-functional theory, has been used to calculate the electronic band structures and the optical absorption spectra of nitrogen-doped and oxygen-deficient anatase TiO2. The calculated results are in good agreement with our experimental measurements. These ab initio calculations reveal that the optical absorption of nitrogen-doped TiO2 in the visible light region is primarily located between 400 and 500 nm, while that of oxygen-deficient TiO2 is mainly above 500 nm. These results have important implications for the understanding and further development of photocatalytic materials that are active under visible light.
authors.affiliation: Department of Physics, Cavendish Laboratory, Cambridge University, Madingley Road, Cambridge CB3 0HE, United Kingdom.
authors.forename: Zheshuai
authors.initials: Z
authors.lastname: Lin
authors.forename: Alexander
authors.initials: A
authors.lastname: Orlov
authors.forename: Richard M
authors.initials: RM
authors.lastname: Lambert
authors.forename: Michael C
authors.initials: MC
authors.lastname: Payne