Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
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.
Show others and affiliations
2018 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 501, p. 60-67Article 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, p. 60-67
Keywords [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.2017.11.021ISI: 000426452900008Scopus ID: 2-s2.0-85037833826OAI: oai:DiVA.org:bth-15729DiVA, id: diva2:1172300
Projects
Structural Mechanics Research LabAvailable from: 2018-01-09 Created: 2018-01-09 Last updated: 2018-03-23Bibliographically approved

Open Access in DiVA

A DFT study of the electronic structures and optical properties of (Cr, C) co-doped rutile TiO2(2149 kB)71 downloads
File information
File name FULLTEXT01.pdfFile size 2149 kBChecksum SHA-512
d915531b89a9f6cf1fe30229380cabd946827e00ba8a75cd8aa2b5455b87784d0dac9c1516367b55a60942ce91b8688e9c0999741e628836f7a73a0221a65839
Type fulltextMimetype application/pdf

Other links

Publisher's full textScopus

Authority records BETA

Kao-Walter, Sharon

Search in DiVA

By author/editor
Kao-Walter, Sharon
By organisation
Department of Mechanical Engineering
In the same journal
Chemical Physics
Engineering and Technology

Search outside of DiVA

GoogleGoogle Scholar
Total: 71 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 19 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf