Spacer and anchor effects on the electronic coupling in Ruthenium-bis-terpyridine dye-sensitized TiO2 nanocrystals studied by DFT
2006 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 110, no 41, 20513-20525 p.Article in journal (Refereed) Published
Structural and electronic properties of TiO2 nanoparticles sensitized with a set of Ru(II)(tpy)2 based dyes have been investigated using density functional theory (DFT) calculations combined with time-dependent (TD) DFT calculations. The effects of carboxylic and phosphonic acid anchor groups, as well as a phenylene spacer group, on the optical properties of the dyes and the electronic interactions in the dye-sensitized TiO2 nanoparticles have been investigated. Inclusion of explicit counterions in the modeling shows that the description of the environment is important in order to obtain a realistic interfacial energy level alignment. A comparison of calculated electronic coupling strengths suggests that both the nature of the anchor group and the inclusion of the phenylene spacer group are capable of significantly influencing electron-transfer rates across the dye-metal oxide interface.
Place, publisher, year, edition, pages
2006. Vol. 110, no 41, 20513-20525 p.
IdentifiersURN: urn:nbn:se:uu:diva-94853DOI: 10.1021/jp064045jISI: 000241192200066PubMedID: 17034238OAI: oai:DiVA.org:uu-94853DiVA: diva2:168853