Effect of carbon/hydrogen species incorporation on electronic structure of anatase-TiO{sub 2}
Journal Article
·
· Journal of Applied Physics
- School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074 (China)
The energy band structure and optical properties of C-doped and C/H-codoped anatase TiO{sub 2} are investigated using the first-principles based on density-functional theory. The obtained results indicate that the structure of C/H-codoping is more stable than that of C-doping. For C-doped anatase TiO{sub 2}, the band gap narrowing is small, and the high visible-light catalytic ability originates from the isolated C 2p states above the valence-band maximum. With the same carbon doping level, the C/H-codoping produces significant bandgap narrowing, which leads to higher visible-light photocatalytic efficiency than the C-doping does.
- OSTI ID:
- 22036737
- Journal Information:
- Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 7 Vol. 110; ISSN JAPIAU; ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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