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A DFT study of the ...
A DFT study of the electronic structures and optical properties of (Cr, C) co-doped rutile TiO2
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- Chen, Hao (author)
- Kunming University of Science & Technology, CHN
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- Li, Xuechao (author)
- Kunming University of Science & Technology, CHN
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- Wan, Rundong (author)
- Kunming University of Science & Technology, CHN
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- Kao-Walter, Sharon (author)
- Blekinge Tekniska Högskola,Institutionen för maskinteknik,Fac. of Mech. & El. Eng., Shanghai Second Polytechnic Univ., 201209 Shanghai, China
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- Lei, Ying (author)
- Anhui University of Technology, CHN
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(creator_code:org_t)
- Elsevier, 2018
- 2018
- English.
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In: Chemical Physics. - : Elsevier. - 0301-0104 .- 1873-4421. ; 501, s. 60-67
- Related links:
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https://bth.diva-por... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Keyword
- rutile TiO2; co-doping; impurity states; band gap; photocatalytic activity
Publication and Content Type
- ref (subject category)
- art (subject category)
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