2光催化劑;氧缺陷;光電性質(zhì);密度泛函理論"/> 2-x(x=0~0.5)光催化劑晶體結(jié)構(gòu)、能帶結(jié)構(gòu)以及光電行為。計(jì)算結(jié)果表明,金紅石型TiO2引入氧缺陷后,在帶隙中間形成不同程度的缺陷能級,由Ti 3d和O 2p組成,大大降低了電子從價帶躍遷到導(dǎo)帶所需要的能量,使TiO2-x的吸收邊紅移,增強(qiáng)了可見光響應(yīng),有利于提高可見光催化活性。隨著氧缺陷濃度θ由1.39%升高到25%,TiO2-x的帶隙先減小后增大,當(dāng)θ=6.25%時,禁帶寬帶減小至1.46 eV。綜合紫外-可見吸收光譜結(jié)果,6.25%為最佳氧缺陷濃度,電子在晶體中遷移率大,對可見光的吸收強(qiáng)度大,有利于提高TiO2的光催化性能。"/>

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氧缺陷型金紅石相TiO2-x(x=0~0.5)光電性能理論研究
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西南石油大學(xué)材料科學(xué)與工程學(xué)院,西南石油大學(xué)材料科學(xué)與工程學(xué)院,西南石油大學(xué)材料科學(xué)與工程學(xué)院,西南石油大學(xué)材料科學(xué)與工程學(xué)院

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四川省青年科技創(chuàng)新研究團(tuán)隊(duì)(批準(zhǔn)號：2016TD0011),西南石油大學(xué)培育項(xiàng)目(批準(zhǔn)號：2014PYZ012),西南石油大學(xué)青年教師過學(xué)術(shù)關(guān)資助計(jì)劃(批準(zhǔn)號：201331010043)和四川省大學(xué)生創(chuàng)新訓(xùn)練計(jì)劃(批準(zhǔn)號：KSZ15101)資助。DFT計(jì)算由國家超級計(jì)算深圳中心提供。


Theory Research on the Photoelectric Properties of Oxygen-deficient Rutile TiO2-x(x=0~0.5)
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School of Materials Science and Engineering,Southwest Petroleum University,School of Materials Science and Engineering,Southwest Petroleum University,School of Materials Science and Engineering,Southwest Petroleum University,School of Materials Science and Engineering,Southwest Petroleum University

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    本文采用密度泛函理論方法,研究氧缺陷型金紅石相TiO2-x(x=0~0.5)光催化劑晶體結(jié)構(gòu)、能帶結(jié)構(gòu)以及光電行為。計(jì)算結(jié)果表明,金紅石型TiO2引入氧缺陷后,在帶隙中間形成不同程度的缺陷能級,由Ti 3d和O 2p組成,大大降低了電子從價帶躍遷到導(dǎo)帶所需要的能量,使TiO2-x的吸收邊紅移,增強(qiáng)了可見光響應(yīng),有利于提高可見光催化活性。隨著氧缺陷濃度θ由1.39%升高到25%,TiO2-x的帶隙先減小后增大,當(dāng)θ=6.25%時,禁帶寬帶減小至1.46 eV。綜合紫外-可見吸收光譜結(jié)果,6.25%為最佳氧缺陷濃度,電子在晶體中遷移率大,對可見光的吸收強(qiáng)度大,有利于提高TiO2的光催化性能。

    Abstract:

    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.

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衛(wèi)詩倩,王芳,曾凱悅,周瑩.氧缺陷型金紅石相TiO2-x(x=0~0.5)光電性能理論研究[J].稀有金屬材料與工程,2018,47(9):2728~2734.[Wei Shiqian, Wang Fang, Zeng Kaiyue, 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.]
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  • 收稿日期:2016-10-06
  • 最后修改日期:2017-04-28
  • 錄用日期:2017-05-15
  • 在線發(fā)布日期: 2018-11-01
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