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Ag-Ce共掺杂锐钛矿型TiO2的电子结构与光学性质

Electronic Structure and Optical Property of Ag-Ce Co-Doped Anatase TiO2

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摘要

利用Ag、Ce原子对锐钛矿相TiO2进行了替位掺杂,构建了Ag、Ce单掺杂及Ag-Ce共掺杂的锐钛矿相TiO2体系,并采用第一性原理计算研究了掺杂体系的电子结构及光学吸收特性。结果表明:Ag-Ce共掺杂后,Ag-4d和O-2p电子轨道的共同作用引入了有利于电子跃迁的浅杂质能级;Ag-4d和Ce-4f电子轨道的强相互作用使得禁带宽度减小,吸收光谱发生红移;Ce离子的引入有效地降低了杂质体系中电子-空穴对的复合速率,提高了体系的量子效率。因此,Ag-Ce共掺杂TiO2既扩展了吸收光谱范围又提高了TiO2的量子效率,使TiO2的光催化性能得到了提高。

Abstract

The Ag-doped TiO2、Ce-doped TiO2 and Ag-Ce co-doped anatase TiO2 systems are built by the substitution doping of Ag and Ce atoms at the anatase TiO2. The electronic structures and optical absorption properties of the doped systems are investigated with the first principle. The results show that, as for the Ag-Ce co-doped anatase TiO2, a shallow impurity energy level conducive to electronic transition is introduced with the synergy of Ag-4d and O-2p electron orbits; its forbidden bandgap is reduced because of the strong synergy of Ag-4d and Ce-4f electronic orbits, which results in the red shifts of the absorption spectra; the introduction of Ce ions effectively reduces the recombination rate of electron-hole pairs in the impurity system, which improves the quantum efficiency of the system. Therefore, the Ag-Ce co-doped anatase TiO2 not only extends the range of the absorption spectra but also increases the quantum efficiency of TiO2, and the photocatalytic property of TiO2 is improved.

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中图分类号:O472+.3

DOI:10.3788/lop54.071601

所属栏目:材料

基金项目:贵州省科技厅、 黔东南州科技局、凯里学院科技合作协议项目(黔科合LH字[2016]7318)、贵州省普通高等学校创新人才团队项目(黔教合人才团队字[2012]06)、凯里学院青年课题(Z1123)

收稿日期:2016-12-30

修改稿日期:2017-03-10

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作者单位    点击查看

曾凡菊:凯里学院物理与电子工程学院, 贵州 凯里 556011
谭永前:凯里学院物理与电子工程学院, 贵州 凯里 556011
余幼胜:凯里学院物理与电子工程学院, 贵州 凯里 556011南京大学物理学院, 江苏 南京 210093
张 颂:凯里学院物理与电子工程学院, 贵州 凯里 556011
韩伟超:凯里学院物理与电子工程学院, 贵州 凯里 556011
杨永亮:凯里学院物理与电子工程学院, 贵州 凯里 556011

联系人作者:曾凡菊(z-f-j-1@163.com)

备注:曾凡菊(1986-),女,硕士,讲师,主要从事半导体光电材料方面的研究。

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引用该论文

Zeng Fanju,Tan Yongqian,Yu Yousheng,Zhang Song,Han Weichao,Yang Yongliang. Electronic Structure and Optical Property of Ag-Ce Co-Doped Anatase TiO2[J]. Laser & Optoelectronics Progress, 2017, 54(7): 071601

曾凡菊,谭永前,余幼胜,张 颂,韩伟超,杨永亮. Ag-Ce共掺杂锐钛矿型TiO2的电子结构与光学性质[J]. 激光与光电子学进展, 2017, 54(7): 071601

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