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A DFT study of the electronic structures and optical properties of (Cr, C) co-doped rutile TiO2
Kunming University of Science and Technology, CHI.
Kunming University of Science and Technology, CHI.
Kunming University of Science and Technology, CHI.
Blekinge Institute of Technology, Faculty of Engineering, Department of Mechanical Engineering.
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2018 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 501, 60-67 p.Article in journal (Refereed) Published
Abstract [en]

To get an effective doping model of rutile TiO2, we systematically study geometrical parameters, density of states, electron densities, dielectric functions, optical absorption spectra for the pure, C mono-doping, Cr mono-doping and (Cr,C) co-doping rutile TiO2, using density functional calculations. We find that a C doped system presents higher stability under Ti-rich condition, while Cr doped and (Cr,C) co-doped systems are more stable under O-rich condition. For (Cr,C) co-doping situation, the imaginary part of the dielectric function reflects the higher energy absorption efficiency for incident photons. Moreover, co-doping system exhibits much bigger red-shift of optical absorption edge compared with Cr/C single doping systems, because of the great reduction of the direct band gap. The calculated optical absorption spectra show that the (Cr,C) co-doping rutile TiO2 has higher photocatalytic activity in the visible light region. © 2017 Elsevier B.V.

Place, publisher, year, edition, pages
Elsevier B.V. , 2018. Vol. 501, 60-67 p.
Keyword [en]
Band gap, Co-doping, Impurity states, Photocatalytic activity, Rutile TiO2
National Category
Other Mechanical Engineering Materials Engineering
Identifiers
URN: urn:nbn:se:bth-15695DOI: 10.1016/j.chemphys.2017.11.021Scopus ID: 2-s2.0-85037833826OAI: oai:DiVA.org:bth-15695DiVA: diva2:1170004
Available from: 2018-01-02 Created: 2018-01-02 Last updated: 2018-01-02Bibliographically approved

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Kao-Walter, Sharon

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