Fig. 1.
(Color online) Supercell models of N/Fe-codoped TiO$_{2}$. (a) N/Fe-1. (b) N/Fe-2. (c) N/Fe-3. The ion doping sites are marked with Fe and N. The gray and red spheres represent the Ti and O atoms,respectively.
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Zhuomao Zhu, Baoan Bian, Haifeng Shi. Effect of N and Fe codoping on the electronic structure and optical properties of TiO2 from first-principles study[J]. Journal of Semiconductors, 2015, 36(10): 102003. doi: 10.1088/1674-4926/36/10/102003
Z M Zhu, B A Bian, H F Shi. Effect of N and Fe codoping on the electronic structure and optical properties of TiO2 from first-principles study[J]. J. Semicond., 2015, 36(10): 102003. doi: 10.1088/1674-4926/36/10/102003.
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Effect of N and Fe codoping on the electronic structure and optical properties of TiO2 from first-principles study
doi: 10.1088/1674-4926/36/10/102003
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Abstract
The electronic structure and optical properties of N and Fe codoping TiO2 have been investigated by first-principles calculations based on density functional theory.The calculated results indicate that the stability of N and Fe codoping TiO2 will change at different substitutional sites of N and Fe.The mechanism of band gap narrowing of doping TiO2 is discussed by investigating the density of state.The different substitutional site of N and Fe in codoping TiO2 influences the visible-light absorption.An increased visible-light absorption for doping TiO2 results from the synergistic effect of N and Fe codoping.Therefore, N and Fe codoping may enhance the visible-light photocatalytic activity of TiO2.-
Keywords:
- codoping,
- first-principle,
- electronic structure,
- optical properties
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References
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