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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 & Technology, CHN.
Kunming University of Science & Technology, CHN.
Kunming University of Science & Technology, CHN.
Blekinge Institute of Technology, Faculty of Engineering, Department of Mechanical Engineering. Fac. of Mech. & El. Eng., Shanghai Second Polytechnic Univ., 201209 Shanghai, China.
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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.

Place, publisher, year, edition, pages
Elsevier, 2018. Vol. 501, 60-67 p.
Keyword [en]
rutile TiO2; co-doping; impurity states; band gap; photocatalytic activity
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:bth-15729DOI: 10.1016/j.chemphys.2017.11.021OAI: oai:DiVA.org:bth-15729DiVA: diva2:1172300
Projects
Structural Mechanics Research Lab
Available from: 2018-01-09 Created: 2018-01-09 Last updated: 2018-01-11Bibliographically approved

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The full text will be freely available from 2018-03-04 14:02
Available from 2018-03-04 14:02

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Kao-Walter, Sharon

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