| Zn掺杂锐钛矿TiO2的电子结构及光学性质的研究 |
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| 引用本文： | 谢奉妤,高家诚,王宁. Zn掺杂锐钛矿TiO2的电子结构及光学性质的研究[J]. 重庆大学学报(自然科学版), 2017, 40(10): 79-86. DOI: 10.11835/j.issn.1000-582X.2017.10.009 |
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| 作者姓名： | 谢奉妤 高家诚 王宁 |
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| 作者单位： | 1. 电子科技大学微电子与固体电子学院,成都610054;四川师范大学化学与材料科学学院,成都610068;2. 重庆大学材料科学与工程学院,重庆,400044;3. 电子科技大学微电子与固体电子学院,成都,610054 |
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| 基金项目： | 四川省教育厅理工科一般项目（14ZB0025）；四川省级大学生创新创业计划项目（201510636096）。 |
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| 摘 要： | 采用基于密度泛函理论(DFT)的第一性原理对Zn掺杂锐钛矿TiO_2进行了结构优化,并对掺杂前后的能带结构、电子态密度和吸收光谱进行了计算。研究表明:Zn掺杂锐钛矿TiO_2体系为间接带隙半导体,在价带顶部引入了杂质能级,杂质能级主要由O-2p轨道和Zn-3d轨道贡献,杂质能级的引入增强了TiO_2对可见光区的响应,增大TiO_2的光吸收范围。实验结果表明:Zn掺杂使锐钛矿TiO_2吸收边红移,并能增强TiO_2的光电效应,可用于材料的光阴极保护。
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| 关 键 词： | 锐钛矿相TiO2 Zn掺杂 第一性原理 光电效应 |
| 收稿时间： | 2017-02-25 |
Electronic structure and optical properties of Zn-doped anatase TiO2 |
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| XIE Fengyu,GAO Jiacheng and WANG Ning. Electronic structure and optical properties of Zn-doped anatase TiO2[J]. Journal of Chongqing University(Natural Science Edition), 2017, 40(10): 79-86. DOI: 10.11835/j.issn.1000-582X.2017.10.009 |
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| Authors: | XIE Fengyu GAO Jiacheng WANG Ning |
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| Affiliation: | College of Microelectronics and Solid-State Electronics, Electronic Science and Technology University, Chengdu 610054, P. R. China;College of Chemistry and Materials Science, Sichuan Normal University, Chengdu 610068, P. R. China,College of Materials Science and Engineering, Chongqing University, Chongqing 400044, P. R. China and College of Microelectronics and Solid-State Electronics, Electronic Science and Technology University, Chengdu 610054, P. R. China |
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| Abstract: | The structure optimization, band structure, density of states and light absorption characteristics of Zn-doped anatase TiO2 are studied with the first-principles calculation method based on density functional theory(DFT). The calculations results show that Zn-doped anatase TiO2 is indirect band gap semiconductor, and the impurity energy level is introduced due to the couping between O-2p and Zn-3d, which can increase the TiO2 absorption edge to the visible region, and therefore enlarge the absorption region of TiO2. The experimental results show that Zn-doped TiO2 leads to the red shift of the optical absorption edges to visible-light region and enhance thephotoelectric effect of anatase TiO2. The effect is useful for the photocathode protection of photoelectric performance. |
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| Keywords: | anatase TiO2 Zn dopant the first-principles calculation photoelectric performance |
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