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DFT computation of rare earth element doped TiO2 anatase: Tunable absorption spectra for water splitting application.

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Title: DFT computation of rare earth element doped TiO2 anatase: Tunable absorption spectra for water splitting application.
Authors: Ye, Hongyong1 (AUTHOR) nyswyhx@163.com, Zuo, Guangling1 (AUTHOR), Cao, Yinghan1 (AUTHOR)
Source: Chemical Physics Letters. Oct2023, Vol. 828, pN.PAG-N.PAG. 1p.
Subjects: Absorption spectra, Electronic band structure, Conduction bands, Doping agents (Chemistry), Titanium dioxide, Rare earth metals
Abstract: [Display omitted] • This thesis finds that after doping with La, Ce and Pr elements, the energy band gap value of anatase TiO 2 becomes smaller and the valence band and conduction band, the introduction of La, Ce, Hf and Pr leads to a redistribution of the surface charge, and this thesis finds from the analysis of the absorption spectra that although the band gap is reduced and a certain visible response is generated, the optical quantum efficiency is reduced. • Therefore, the Hf elements do not change the photocatalytic activity of anatase TiO 2 ; while La, Ce and Pr elements can improve the photocatalytic activity of anatase TiO 2 at a certain doping concentration. The electronic band structure, density of states and optical properties of pure TiO 2 and TiO 2 doped with different elements (La, Ce, Hf and Pr) have been calculated using the first-principles density general function theory. The calculated results show that the La and Ce doped materials show a negative shift in the conduction band and an insignificant valence band shift. the band energy band gap values of La (Eg = 1.904 eV), Ce (Eg = 1.756 eV), Hf (Eg = 2.005 eV) and Pr (Eg = 1.970 eV) doped TiO 2 are smaller than those of undoped TiO 2 (Eg = 2.035 eV), among which, Ce doped anatase TiO 2 has a narrower band width, smaller band gap value, high redshift and higher photocatalytic activity in the visible region. [ABSTRACT FROM AUTHOR]
Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Label: Title
  Group: Ti
  Data: DFT computation of rare earth element doped TiO2 anatase: Tunable absorption spectra for water splitting application.
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  Label: Authors
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  Data: <searchLink fieldCode="AR" term="%22Ye%2C+Hongyong%22">Ye, Hongyong</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> nyswyhx@163.com</i><br /><searchLink fieldCode="AR" term="%22Zuo%2C+Guangling%22">Zuo, Guangling</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Cao%2C+Yinghan%22">Cao, Yinghan</searchLink><relatesTo>1</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Chemical+Physics+Letters%22">Chemical Physics Letters</searchLink>. Oct2023, Vol. 828, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Absorption+spectra%22">Absorption spectra</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+band+structure%22">Electronic band structure</searchLink><br /><searchLink fieldCode="DE" term="%22Conduction+bands%22">Conduction bands</searchLink><br /><searchLink fieldCode="DE" term="%22Doping+agents+%28Chemistry%29%22">Doping agents (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Titanium+dioxide%22">Titanium dioxide</searchLink><br /><searchLink fieldCode="DE" term="%22Rare+earth+metals%22">Rare earth metals</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: [Display omitted] • This thesis finds that after doping with La, Ce and Pr elements, the energy band gap value of anatase TiO 2 becomes smaller and the valence band and conduction band, the introduction of La, Ce, Hf and Pr leads to a redistribution of the surface charge, and this thesis finds from the analysis of the absorption spectra that although the band gap is reduced and a certain visible response is generated, the optical quantum efficiency is reduced. • Therefore, the Hf elements do not change the photocatalytic activity of anatase TiO 2 ; while La, Ce and Pr elements can improve the photocatalytic activity of anatase TiO 2 at a certain doping concentration. The electronic band structure, density of states and optical properties of pure TiO 2 and TiO 2 doped with different elements (La, Ce, Hf and Pr) have been calculated using the first-principles density general function theory. The calculated results show that the La and Ce doped materials show a negative shift in the conduction band and an insignificant valence band shift. the band energy band gap values of La (Eg = 1.904 eV), Ce (Eg = 1.756 eV), Hf (Eg = 2.005 eV) and Pr (Eg = 1.970 eV) doped TiO 2 are smaller than those of undoped TiO 2 (Eg = 2.035 eV), among which, Ce doped anatase TiO 2 has a narrower band width, smaller band gap value, high redshift and higher photocatalytic activity in the visible region. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1016/j.cplett.2023.140720
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      – Code: eng
        Text: English
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        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Absorption spectra
        Type: general
      – SubjectFull: Electronic band structure
        Type: general
      – SubjectFull: Conduction bands
        Type: general
      – SubjectFull: Doping agents (Chemistry)
        Type: general
      – SubjectFull: Titanium dioxide
        Type: general
      – SubjectFull: Rare earth metals
        Type: general
    Titles:
      – TitleFull: DFT computation of rare earth element doped TiO2 anatase: Tunable absorption spectra for water splitting application.
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            NameFull: Ye, Hongyong
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            NameFull: Zuo, Guangling
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            NameFull: Cao, Yinghan
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            – D: 01
              M: 10
              Text: Oct2023
              Type: published
              Y: 2023
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              Value: 828
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