liu.seSearch for publications in DiVA
Change search
ReferencesLink to record
Permanent link

Direct link
Dye-sensitization of the TiO2 rutile (110) surface by perylene dyes: Quantum-chemical periodic B3LYP computations
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Physical Chemistry .ORCID iD: 0000-0002-5341-2637
2007 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, Vol. 111, no 32, 12116-12123 p.Article in journal (Refereed) Published
Abstract [en]

The adsorption of perylene derivatives on the rutile TiO2(110) surface was studied by quantum-chemical periodic calculations employing the hybrid HF-DFT functional B3LYP. The perylene molecule, which is a possible constituent of dyes in dye-sensitized solar cells, was functionalized by attachment of phosphonic acid or carboxylic acid groups to permit anchoring to the metal oxide surface. The anchor groups were bound to the molecule directly or via different spacer groups, namely --CH2-, -CH2-CH2-, and -CH = CH-. The effects of the anchor and spacer groups on the adsorption geometry and energy, on the electronic structure of the dye-TiO2 interface, and on the electron transfer rates were investigated. The phosphonic acid anchor group was found to bind the perylene derivatives much more strongly to the surface than the carboxylic acid anchor group. The spacer groups were capable of significantly altering electron transfer rates across the dye-metal oxide interface, where the unsaturated groups permitted injection times in the low femtosecond regime.

Place, publisher, year, edition, pages
2007. Vol. 111, no 32, 12116-12123 p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-45939DOI: 10.1021/jp0722531OAI: diva2:266835
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2015-03-09

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Ojamäe, Lars
By organisation
The Institute of TechnologyPhysical Chemistry
In the same journal
The Journal of Physical Chemistry C
Engineering and Technology

Search outside of DiVA

GoogleGoogle Scholar
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

Altmetric score

Total: 62 hits
ReferencesLink to record
Permanent link

Direct link