Band gap engineering of compensated (N, H) and (C, 2H) codoped anatase TiO _2: A first-principles calculation

摘要

The electronic structures and optical properties of non-compensated (C, H)-, compensated (N, H)- and (C, 2H)-doped anatase TiO _2 have been investigated using spin-polarized density functional theory. The calculated results indicated that compensated (N, H) codoped TiO _2 exhibited the enhanced optical absorption under visible-light irradiation in comparison with N doped TiO _2 and pure TiO _2. Compensated (C, 2H) codoped TiO _2 may also be a good candidate for visible-light photocatalyst materials due to the band gap narrowing significantly and the elimination of some local states.