| N掺杂锐钛矿TiO2光学性能的第一性原理研究 |
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| 引用本文： | 彭丽萍,徐 凌,尹建武.N掺杂锐钛矿TiO2光学性能的第一性原理研究[J].物理学报,2007,56(3):1585-1589. |
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| 作者姓名： | 彭丽萍 徐 凌 尹建武 |
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| 作者单位： | (1)湖北黄冈师范学院物理科学与技术学院，黄州 438000; (2)华中科技大学物理系,武汉 430074 |
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| 摘 要： | 用平面波赝势方法(PWP)计算了N掺杂锐钛矿型TiO2前后的光学特性,即介电函数虚部ε2(ω)，光学吸收系数I(ω)和反射率R(ω). 并从能带结构上解释了为什么掺N后锐钛矿型TiO2的光学谱在2.93，3.56和3.97eV处相对掺杂前会出现3个峰值的原因. 从光谱图上分析得出，掺杂后TiO2要发生红移现象，实验现象证实了这一结果.
关键词：
N掺杂
2')" href="#">锐钛矿型TiO2
光学性能
第一性原理
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| 关 键 词： | N掺杂 锐钛矿型TiO2 光学性能 第一性原理 |
| 文章编号： | 1000-3290/2007/56(03)/1585-05 |
| 收稿时间： | 2006-06-19 |
| 修稿时间： | 06 19 2006 12:00AM |
First-principles study the optical properties of anatase TiO2 by N-doping |
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| Peng Li-Ping,Xu Ling and Yin Jian-Wu.First-principles study the optical properties of anatase TiO2 by N-doping[J].Acta Physica Sinica,2007,56(3):1585-1589. |
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| Authors: | Peng Li-Ping Xu Ling and Yin Jian-Wu |
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| Institution: | 1.Department of Physics Science and Technology , Huanggang Normal College , Huangzhou 438000,China; 2.Department of Physics , Huazhong University of Science and Technology, Wuhan 430074, China |
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| Abstract: | We have calculated the optical properties of anatase TiO2 and anatase TiO2 by N-doping by plane-wave pseudo-potential method (PWP), namely the imaginary part of dielectric function ε2(ω),the optical absorption coefficient I(ω) and the reflectivity R(ω). We have given an explanation in terms of band structures why the optical spectrum has three main peaks around 2.93 eV,3.56 eV and 3.97 eV after N-doping. Our studies of the optical spectra show that the Red-shift will happen after N-doping, and experimental phenomena also approve the result. |
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| Keywords: | N-doping anatase TiO2 optical properties first-principles |
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