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A DFT study on modification mechanism of (N,S) interstitial co-doped rutile TiO2
Kunming University of Science & Technology, CHI.
Kunming University of Science & Technology, CHI.
Kunming University of Science & Technology, CHI.
Blekinge Institute of Technology, Faculty of Engineering, Department of Mechanical Engineering.
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2018 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 695, p. 8-18Article in journal (Refereed) Published
Abstract [en]

To obtain a more efficient (N,S) co-doping scheme, we systematically analyze the geometrical parameters, density of states, charge densities, relative dielectric functions and UV–Vis absorption spectra for pure, N/S substitution/interstitial doped and (N,S) substitution/interstitial co-doped TiO2 by using density functional calculations. Compared with (N,S) substitution co-doping, (N,S) interstitial co-doping TiO2 exhibits a more obvious red-shift of absorption edge, because of the band gap is further reduced. Furthermore, there are shallow impurity levels coupling with the top of valence band. The calculated UV–Vis absorption spectra illustrate that (N,S) interstitial co-doping TiO2 has much higher photocatalytic activity in the visible light region. © 2018

Place, publisher, year, edition, pages
Elsevier B.V. , 2018. Vol. 695, p. 8-18
Keywords [en]
Band gap, Co-doping, Impurity states, Photocatalytic activity, Rutile TiO2, Electromagnetic wave absorption, Energy gap, Geometry, High-k dielectric, Oxide minerals, Photocatalysis, Titanium dioxide, Impurity state, Modification mechanism, Photocatalytic activities, Relative dielectric, Shallow impurities, Visible light region, Titanium compounds
National Category
Other Mechanical Engineering
Identifiers
URN: urn:nbn:se:bth-15918DOI: 10.1016/j.cplett.2018.01.044ISI: 000427386500002Scopus ID: 2-s2.0-85041647576OAI: oai:DiVA.org:bth-15918DiVA, id: diva2:1184797
Available from: 2018-02-22 Created: 2018-02-22 Last updated: 2018-04-06Bibliographically approved

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Kao-Walter, Sharon

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