Premium
Synergistic Modification of Electronic and Photocatalytic Properties of TiO 2 Nanotubes by Implantation of Au and N Atoms
Author(s) -
Zhu Yingtao,
Dai Ying,
Lai Kangrong,
Huang Baibiao
Publication year - 2013
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201300281
Subject(s) - density functional theory , band gap , materials science , doping , adsorption , atomic radius , photocatalysis , visible spectrum , electron , electronic structure , electron transfer , nanotechnology , chemical physics , photochemistry , chemistry , computational chemistry , optoelectronics , physics , catalysis , biochemistry , organic chemistry , quantum mechanics
The structural and electronic properties of N‐doped, Au‐adsorbed, and Au/N co‐implanted TiO 2 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.