Geometric and electronic properties of rutile TiO2 with vanadium implantation: A first-principles calculation

Rutile titanium dioxide (TiO2) is a promising photocatalyst with the wide band gap of 3.03 eV, which restricts its sunlight absorbance and renders pure TiO2 inefficient for solar energy conversion. In this study, the electronic structures of rutile TiO2 with V implantation are investigated by using...

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Bibliographic Details
Published in:Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms Beam interactions with materials and atoms, 2019-09, Vol.455, p.35-38
Main Authors: Cui, Yuanyuan, Wang, Qinfan, Ren, Junsong, Liu, Bin, Yang, Guang, Gao, Yanfeng
Format: Article
Language:English
Subjects:
Band structures
First-principles calculation
TiO2
V implantation
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Summary:Rutile titanium dioxide (TiO2) is a promising photocatalyst with the wide band gap of 3.03 eV, which restricts its sunlight absorbance and renders pure TiO2 inefficient for solar energy conversion. In this study, the electronic structures of rutile TiO2 with V implantation are investigated by using first-principles calculations. The calculation results indicate that the TiO2 with V implantation shows obviously narrowed band gap with increasing V concentration by introducing localized energy levels within the forbidden gap. When the content of V exceeds 0.5, the rutile TiO2 system presents metallic property. In addition, TiO2 with V implantation presents an increase in the both absorption and reflectance of solar radiation, as compared to the pure TiO2, which is advantageous to visible light absorption for TiO2.
ISSN:0168-583X
1872-9584
DOI:10.1016/j.nimb.2019.06.020