| 锐钛矿相和金红石相TiO2:Nb的光电性能研究 |
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| 引用本文： | 章瑞铄,刘涌,滕繁,宋晨路,韩高荣.锐钛矿相和金红石相TiO2:Nb的光电性能研究[J].物理学报,2012,61(1):17101-017101. |
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| 作者姓名： | 章瑞铄 刘涌 滕繁 宋晨路 韩高荣 |
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| 作者单位： | 硅材料国家重点实验室, 浙江大学材料科学与工程学系, 杭州 310027 |
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| 基金项目： | 国家自然科学基金(批准号: 51002135, 51172200)资助的课题. |
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| 摘 要： | 采用基于密度泛函理论的第一性原理计算了锐钛矿相和金红石相TiO2:Nb的晶体结构、电子结构和光学性质. 结果表明, 在相等的摩尔掺杂浓度下(6.25%), 锐钛矿相TiO2:Nb的导带底电子有效质量小于金红石相TiO2:Nb, 且前者室温载流子浓度是后者的两倍左右, 即具有更大的施主杂质电离率, 从而解释了锐钛矿相TiO2:Nb比金红石相TiO2:Nb具有更优异电学性能的实验现象. 光学计算也表明锐钛矿相在可见光区有更大的透过率, 从而在理论上解释了锐钛矿相TiO2:Nb比金红石相TiO2:Nb更适于做透明导电材料的原因. 计算结果与实验数据能较好符合.
关键词：
2:Nb')" href="#">TiO2:Nb
第一性原理
电子结构
光学性能
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| 关 键 词： | TiO2:Nb 第一性原理 电子结构 光学性能 |
| 收稿时间： | 2010-11-25 |
Electronic and optical properties of anatase and rutile TiO2:Nb |
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| Zhang Rui-Shuo,Liu Yong,Teng Fan,Song Chen-Lu and Han Gao-Rong.Electronic and optical properties of anatase and rutile TiO2:Nb[J].Acta Physica Sinica,2012,61(1):17101-017101. |
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| Authors: | Zhang Rui-Shuo Liu Yong Teng Fan Song Chen-Lu and Han Gao-Rong |
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| Institution: | State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China;State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China;State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China;State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China;State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China |
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| Abstract: | First-principles calculations based on the density functional theory are used to study the crystal structure, electronic and optical properties of Nb doped anatase and rutile TiO2. The calculated results reveal that anatase TiO2:Nb has a smaller effective mass and carriers nearly twice lager than those of rutile TiO2:Nb under the same doping concentration. And anatase TiO2:Nb also exhibits a greater room-temperature ionization of donors. Besides, the calculated optical properties indicate that anatase TiO2:Nb has a more excellent transparency than rutile TiO2:Nb. All the results suggest that anatase TiO2:Nb is more applicable to transparent conductive oxides. The calculated results consist well with the available experimental results. |
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| Keywords: | TiO2:Nb first-principles electronic structure optical properties |
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