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基于第一性原理的Fe、Ce共掺杂TiO2电子结构研究

发表时间:2009-08-15  浏览量:1372  下载量:485
全部作者: 赵强,殷春浩,滕道祥,李泽斌,李富强
作者单位: 中国矿业大学理学院;徐州工程学院数学与物理科学学院
摘 要: 采用基于密度泛函理论的平面波超软赝势方法研究了纯锐钛矿相的TiO2,单掺杂Fe和Ce及Fe和Ce共掺杂TiO2的能带结构及态密度(density of states, DOS)。通过对能带结构和态密度图的分析,发现Fe掺杂引入位于禁带中央的中间能带,Ce掺杂使锐钛矿TiO2导带(conduction band, CB)下移。在Fe,Ce共掺杂研究中发现共掺杂使Fe掺杂引起的中间能带有进一步的展宽,使Ce的4f电子态密度峰值进一步左移、导带进一步下移,从而使锐钛矿TiO2的禁带宽度变小。从理论上预测出Fe,Ce共掺杂会使锐钛矿TiO2光学吸收带边红移,从而使它在TiO2催化活性提高上表现出明显的协同效应。理论与实验结论相符。
关 键 词: 半导体物理学;共掺杂;第一性原理;二氧化钛;铁;铈
Title: Study on electronic structure of Fe, Ce codoped TiO2 based on the first�principles
Author: ZHAO Qiang, YIN Chunhao, TENG Daoxiang, LI Zebin, LI Fuqiang
Organization: College of Sciences, China University of Mining and Technology;Mathematics & Physical Science School, Xuzhou Institute of Technology
Abstract: The band structure and density of states(DOS) of pure, Fe�doped, Ce�doped and Fe, Ce codoped anatase�phase TiO2 were studied by using the plane�wave ultrasoft pseudopotentials method based on the density functional theory. The analysis from the map of band structure and density of states shows that the doping of Fe causes a new energy band which is located in the middle of band gap, the doping of Ce causes the conduction band to downward shift and the doping of Fe/Ce gives a wider middle energy band than the Fe�doped, a further left shift for density of states of the 4f electron and a further downward shift for conduction band than the Ce�doped, thus reduces the band gap of anatase�phase TiO2. It is theoretically predicted that Fe, Ce co�doped anatase�phase TiO2 will cause the red shift of absorption wavelength and represents an obvious synergy effect in the improvement of catalytic activity of TiO2. The conclusion of theory is the same with that the experiment.
Key words: semiconductor physics; co�doped; first�principles; TiO2; Fe; Ce
发表期数: 2009年8月第15期
引用格式: 赵强,殷春浩,滕道祥,等. 基于第一性原理的Fe、Ce共掺杂TiO2电子结构研究[J]. 中国科技论文在线精品论文,2009,2(15):1590-1595.
 
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