First principles calculations on anatase implanted by V+ | Zendy

Xinggang Hou | Zendy; Andong Liu | Zendy

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First principles calculations on anatase implanted by V+

Author(s) -

Xinggang Hou,

Andong Liu

Publication year - 2007

Publication title -

acta physica sinica

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+.

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