Synergistic Modification of Electronic and Photocatalytic Properties of TiO2 Nanotubes by Implantation of Au and N Atoms

Abstract

The structural and electronic properties of N-doped, Au-adsorbed, and Au/N co-implanted TiO2 nanotubes (NTs) were investigated by performing first-principle density functional theory (DFT) calculations. For all the possible implanted configurations, the radius and bond length do not change significantly relative to the clean NTs. Our results indicate that the introduction of N into NTs is in favor of implantation of Au, and Au pre-adsorption on the NTs can also enhance the N concentration in NTs. The synergistic stability can be mainly attributed to charge transfer between Au and N atoms. In co-implanted configurations, the empty N 2p states in the band gap are occupied by one electron; denoted by Au 5s states. Thus, the associated electron transition among the valence band, the conduction band and the gap states results in redshift of the light absorption. In addition, the disappearance of N 2p empty states can effectively decrease the photogenerated carrier combination. Therefore, the Au/N implanted NTs should be regarded as a promising photocatalytic material under the visible light region.