Study of electronic structures and optical properties of N-doped anatase TiO<sub>2</sub>

Yin Xianglu; Teng Aijun; Zeng Zehua; Zhang Dongbin; Dai Yu; Wu Wei

doi:10.7513/j.issn.1004-7638.2022.02.001

Volume 43 Issue 2

May 2022

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Yin Xianglu, Teng Aijun, Zeng Zehua, Zhang Dongbin, Dai Yu, Wu Wei. Study of electronic structures and optical properties of N-doped anatase TiO2[J]. IRON STEEL VANADIUM TITANIUM, 2022, 43(2): 1-6. doi: 10.7513/j.issn.1004-7638.2022.02.001

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Yin Xianglu, Teng Aijun, Zeng Zehua, Zhang Dongbin, Dai Yu, Wu Wei. Study of electronic structures and optical properties of N-doped anatase TiO₂[J]. IRON STEEL VANADIUM TITANIUM, 2022, 43(2): 1-6. doi: 10.7513/j.issn.1004-7638.2022.02.001

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Study of electronic structures and optical properties of N-doped anatase TiO₂

doi: 10.7513/j.issn.1004-7638.2022.02.001

1.
Ansteel Beijing Research Institute Co., Ltd., Beijing 102211, China
2.
Beijing University of Chemical Technology, Beijing 100029, China

Received Date: 2021-12-01
Available Online: 2022-05-11
Publish Date: 2022-04-28

Abstract

Abstract

By substituting N atoms for Ti or O atoms at different positions, three doped structures at different positions are constructed, i.e., O-Ti-N, Ti-O-N and N-Ti-N. Based on density functional theory and first-principles calculations, the effects of three kinds of nitrogen doping on the crystal structure, energy band structure, density of states and optical properties of TiO₂ were studied. The research results show that all three doped structures can be stably existed in TiO₂. The doping of nitrogen atoms significantly reduces the band gap of TiO₂. Due to the hybridization between N 2p and O 2p, impurity levels are formed in the forbidden band region, which reduces the energy required to excite the electron to conduction band. In the Ti-O-N structure, the absorption spectrum shows obvious red shift, which proves that this structure is more conducive to improving the photocatalytic activity of TiO₂ in the visible light range.
- N-doped TiO₂,
- energy band structure,
- density of state,
- optical properties

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References(21)

References

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