uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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
Bipolaron Formation Induced by Oxygen Vacancy at Rutile TiO2(110) Surfaces
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2014 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 118, no 18, 9429-9435 p.Article in journal (Refereed) Published
Abstract [en]

The formation of polarons in the presence of oxygen vacancies at the rutile TiO2 surfaces is a widely studied topic due to its importance in complex surface reactions. In this paper, we have studied polaron formation both near and infinitely far away from the oxygen vacancy on the (110) rutile TiO2 surface by ab initio density functional theory and screened hybrid functionals. We conclude that a polaron prefers to stay near the oxygen vacancy due to electrostatic attraction between the positively charged oxygen vacancy and polaron. Although two polarons introduced by an oxygen vacancy repel each other, the oxygen vacancy effectively binds two polarons, forming a bipolaron. Moreover, our calculated vacancy formation energies elucidate the conditions under which the polarons are likely to be formed.

Place, publisher, year, edition, pages
2014. Vol. 118, no 18, 9429-9435 p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-227730DOI: 10.1021/jp410596dISI: 000335878900014OAI: oai:DiVA.org:uu-227730DiVA: diva2:730960
Available from: 2014-06-30 Created: 2014-06-30 Last updated: 2017-12-05Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Mirbt, SusanneSanyal, Biplab

Search in DiVA

By author/editor
Mirbt, SusanneSanyal, Biplab
By organisation
Materials Theory
In the same journal
The Journal of Physical Chemistry C
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 393 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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