Spacer and anchor effects on the electronic coupling in ruthenium-bis-terpyridine dye-sensitized TiO2 nanocrystals studied by DFT

Maria J. Lundqvist, Mattias Nilsing, Sten Lunell, Bjorn Akermark, Petter Persson

Research output: Contribution to journalArticlepeer-review

113 Citations (SciVal)

Abstract

Structural and electronic properties of TiO2 nanoparticles sensitized with a set of RuII(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.
Original languageEnglish
Pages (from-to)20513-20525
JournalThe Journal of Physical Chemistry Part B
Volume110
Issue number41
DOIs
Publication statusPublished - 2006

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Chemical Physics (S) (011001060)

Subject classification (UKÄ)

  • Atom and Molecular Physics and Optics

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