1. Investigation of the silicon concentration effect on Si-doped anatase TiO2 by first-principles calculation
- Author
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Shi, Weimei, Chen, Qifeng, Xu, Yao, Wu, Dong, and Huo, Chun-fang
- Subjects
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TITANIUM dioxide , *SILICON , *DENSITY functionals , *SEMICONDUCTOR doping , *CONDUCTION bands , *PARTICLE size determination , *PHOTOCHEMISTRY , *ELECTRON mobility - Abstract
Abstract: A first-principles calculation based on the density functional theory (DFT) was used to investigate the energetic and electronic properties of Si-doped anatase TiO2 with various silicon concentrations. The theoretical calculations showed that with Si-doping the valence band and conduction band of TiO2 became hybrid ones with large dispersion, which could benefit the mobility of the photo-generated carriers. This result is in agreement with the experimental reports. At lower doping levels, the band gap of Si-doped anatase TiO2 decreases about 0.2eV. With the increase of silicon concentration, the band gap increases gradually and larger formation energies are required during the synthesis of Si-doped TiO2. [Copyright &y& Elsevier]
- Published
- 2011
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