Density functional theory studies on the structural and physical properties of Cu-doped anatase TiO2(101) surface

Structure and physical properties of anatase TiO2 (101) surface doped with copper have been studied by using density functional theory. Results show that Cu@Ti and Cu@O systems behave as p and n type semiconductors, respectively. Anatase TiO2 (101) surface exhibits a blue shift in optical absorption spectra compared with pure TiO2 bulk materials. Enhanced photocatalytic activity at wavelength around 400 nm could be contributed by the change in electronic structure. (C) 2016 Elsevier B.V. All rights reserved.