Open AccessFirst principles calculations on anatase implanted by V+
Author(s) -
Hou Xinggang,
Andong Liu
Publication year - 2007
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.56.4896
Subject(s) - materials science , band gap , ultraviolet , absorbance , doping , anatase , ion implantation , ion , formalism (music) , plane wave , visible spectrum , optoelectronics , atomic physics , optics , chemistry , physics , photocatalysis , quantum mechanics , art , musical , biochemistry , visual arts , catalysis
V+ were implanted into anantase films by metal ion implantation. The electronic band structures of TiO2 films doped with V+ were calculated using a self-consistent full-potential linearized augmented plane-wave method within the first principles formalism. Influence of implantation on TiO2 films were examined by ultraviolet-visible spectrometry. The results of experiment and calculation show that the optical band gap of TiO2 films is narrowed by ion implantation. The calculation shows that the 3d state of V+ plays a significant role in red shift of ultraviolet-visible absorbance spectrum. It was also found that the optical band gap of TiO2 films decreases, with increasing amount of V+.