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Issue 30, 2011
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Band gap engineering of double-cation-impurity-doped anatase-titania for visible-light photocatalysts: a hybrid density functional theory approach

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Abstract

In this study, we have used cation-passivated codoping of Nb with Ga/In and also of W with Zn/Cd to modulate the band structure of anatase-TiO2 to extend absorption to longer visible-light wavelengths. We adopted generalized Kohn–Sham theory with the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional for exchange and correlation. It has been found that (W, Cd)-doped TiO2 should be a strong candidate for visible-light photocatalyst materials owing to the largest extent of band gap narrowing and the formation of continuum band, without movement of the valence band. It is argued that this design principle for band-edge modification can also be applied to other wide-band-gap semiconductors.

Graphical abstract: Band gap engineering of double-cation-impurity-doped anatase-titania for visible-light photocatalysts: a hybrid density functional theory approach

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Publication details

The article was received on 06 May 2011, accepted on 08 Jun 2011 and first published on 24 Jun 2011


Article type: Paper
DOI: 10.1039/C1CP21454C
Citation: Phys. Chem. Chem. Phys., 2011,13, 13698-13703
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    Band gap engineering of double-cation-impurity-doped anatase-titania for visible-light photocatalysts: a hybrid density functional theory approach

    R. Long and N. J. English, Phys. Chem. Chem. Phys., 2011, 13, 13698
    DOI: 10.1039/C1CP21454C

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