| N 和 Fe 共掺杂对TiO2电子结构和光学性质影响的第一性原理研究 |
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| 引用本文： | 祝卓茂,卞宝安,史海峰. N 和 Fe 共掺杂对TiO2电子结构和光学性质影响的第一性原理研究[J]. 半导体学报, 2015, 36(10): 102003-5. DOI: 10.1088/1674-4926/36/10/102003 |
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| 作者姓名： | 祝卓茂 卞宝安 史海峰 |
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| 基金项目： | 国家自然科学基金，江苏省研究生创新项目 |
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| 摘 要： | 本文采用基于密度泛函理论的第一性原理研究了N 和 Fe共掺杂锐钛矿相TiO2的电子结构和光学特性。计算结果表明，不同位置N 和 Fe共掺杂影响共掺TiO2的稳定性。通过态密度讨论了掺杂TiO2带隙变窄的机理。不同位置N 和 Fe共掺杂影响了可见光吸收。N 和 Fe共掺杂的协同效应导致了可见光吸收的增强。因此，N 和 Fe共掺杂也许增强TiO2在可见光区的光催化能力。
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| 关 键 词： | codoping first-principle electronic structure optical properties |
Effect of N and Fe codoping on the electronic structure and optical properties of TiO2 from first-principles study |
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| Zhu Zhuomao,Bian Baoan and Shi Haifeng. Effect of N and Fe codoping on the electronic structure and optical properties of TiO2 from first-principles study[J]. Chinese Journal of Semiconductors, 2015, 36(10): 102003-5. DOI: 10.1088/1674-4926/36/10/102003 |
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| Authors: | Zhu Zhuomao Bian Baoan Shi Haifeng |
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| Affiliation: | 1. School of Science, Jiangnan University, Wuxi 214122, China;2. School of Science, Jiangnan University, Wuxi 214122, China;Department of Physics, Nanjing University, Nanjing 210093, China |
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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. |
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| Keywords: | codoping first-principle electronic structure optical properties |
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