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卫诗倩,王芳,曾凯悦,周莹.氧缺陷型金红石相TiO2-x(x=0~0.5)光电性能理论研究[J].稀有金属材料与工程(英文),2018,47(9):2728~2734.[Wei Shiqian,Wang Fang,Zeng Kaiyue and Zhou Ying.Theory Research on the Photoelectric Properties of Oxygen-deficient Rutile TiO2-x(x=0~0.5)[J].Rare Metal Materials and Engineering,2018,47(9):2728~2734.]
Theory Research on the Photoelectric Properties of Oxygen-deficient Rutile TiO2-x(x=0~0.5)
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Received:October 06, 2016  Revised:April 28, 2017
Key words: TiO2  oxygen vacancies  photoelectric properties  density functional theory
Foundation item:四川省青年科技创新研究团队(批准号:2016TD0011),西南石油大学培育项目(批准号:2014PYZ012),西南石油大学青年教师过学术关资助计划(批准号:201331010043)和四川省大学生创新训练计划(批准号:KSZ15101)资助。DFT计算由国家超级计算深圳中心提供。
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Wei Shiqian,Wang Fang,Zeng Kaiyue and Zhou Ying  
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      A density functional theory method has been employed to investigate the crystal structures, band structures and photoelectric properties of oxygen-deficient rutile TiO2-x(x=0~0.5). Defected states composed of Ti 3d and O 2p appear in the band gap owing to the introduction of oxygen vacancies. These defected states reduce the energy for electrons jumping from valence bands to conduction bands, so the absorption edge of TiO2-x has a red shift, and the absorption intensity of visible light is enhanced, which is beneficial to the photocatalytic activity under visible light. The band gap first decreases and then increases with the increasing of oxygen vacancy concentration (θ) from 1.39% to 25%. When θ=6.25%, the band gap is the smallest which is 1.46 eV. Moreover, according to the UV-vis absorption spectra, it could be confirmed that θ=6.25% is the best oxygen vacancy concentration to improve the photocatalytic activity of TiO2 because of the large electron mobility and the highest absorption ability of visible light.