| M- (Sm, Pr, Ga) 掺杂TiO2带隙及电子结构的第一原理研究 |
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| 引用本文： | 房玉真,孔祥晋,刘军海,崔守鑫,王东亭.M- (Sm, Pr, Ga) 掺杂TiO2带隙及电子结构的第一原理研究[J].原子与分子物理学报,2019,36(1):109-115. |
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| 作者姓名： | 房玉真 孔祥晋 刘军海 崔守鑫 王东亭 |
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| 作者单位： | 聊城大学 化学化工学院,聊城大学 化学化工学院,聊城大学 化学化工学院,聊城大学 物理科学与信息工程学院,聊城大学 化学化工学院 |
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| 基金项目： | 省市自然科学基金,国家自然科学基金 |
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| 摘 要： | 采用密度泛函理论对M-（Sm、Pr、Ga）掺杂锐钛矿型TiO2能带和电子性质进行了系统的理论研究. 计算结果表明，通过Sm和Pr的掺杂可以降低TiO2的带隙进而使其产生吸收边红移，通过Ga的掺杂能使带隙稍增加. 这主要是由于Sm和Pr的掺杂使Sm和Pr上的4f层电子与原子相邻O原子上的2p层电子相互作用，形成的杂质能级影响了Ti-O的能带结构，从而降低带隙，提高TiO2的可见光吸收性能.
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| 关 键 词： | 带隙 电子性质 掺杂型锐钛矿TiO2 第一原理 |
| 收稿时间： | 2017/11/2 0:00:00 |
| 修稿时间： | 2017/12/21 0:00:00 |
Band gap and electronic properties of M- (Sm, Pr, Ga) doped TiO2 from first principles |
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| Fang Yu-Zhen,Kong Xiang-Jin,Liu Jun-Hai,Cui Shou-Xin and Wang Dong-Ting.Band gap and electronic properties of M- (Sm, Pr, Ga) doped TiO2 from first principles[J].Journal of Atomic and Molecular Physics,2019,36(1):109-115. |
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| Authors: | Fang Yu-Zhen Kong Xiang-Jin Liu Jun-Hai Cui Shou-Xin and Wang Dong-Ting |
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| Institution: | Liaocheng University,School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059,School of Chemistry and Chemical Engineering, Liaocheng University,School of Physics Science and Information Technology, Liaocheng University and School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059 |
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| Abstract: | The band gap and electronic properties of M- (Sm, Pr, Ga) doped anatase TiO2 been investigated systematically using density functional theory calculations. Our calculated results show that the Sm- and Pr- doped systems can induce the red shift of the absorption edge by reducing their band gap, whereas the band gap slightly increases by Ga-doped. These results can be attributed to different characters in the electronic properties of the doped metal element (M), and there are more electrons transfer from the 4f electrons of Sm and Pr atom to an adjacent O atom to affect the strength of the hybrid orbital of M-O, and the hybridized orbitals can form some impurity energy levels, which can reduce the band gap and improve the visible-light absorption performance of TiO2 gradually. |
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| Keywords: | Band gap Electronic properties Dop AnataseTiO2 First principles |
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