Adsorption of thiophene-conjugated sensitizers on TiO2natase (101)
Adsorption of thiophene-conjugated sensitizers on TiO2natase (101)
Density functional theory calculations on the adsorption of the donor−π−acceptor, tetrahydroquinoline (C2-1 and C2-2) and carbazole (JK-24 and JK-25), dyes on the anatase (101) titanium dioxide surface are presented. Increased dye surface coverage is shown to have a much more pronounced effect on the electronic structure than extending the thiophene conjugation length, which has been shown to result from dipole−dipole interactions of the chromophores when forming a monolayer. Thiophene linker moieties are shown to be effective for the control of intramolecular charge separation and optical properties. Increased thiophene conjugation is found to positively shift the highest occupied molecular orbital and can introduce extra occupied states into the band gap.
20240–20248
O'Rourke, Conn
2273b21c-9ba3-4ca4-952f-6676f3fe8bff
Bowler, David R.
db66fb34-efce-43ed-bfeb-74de308a682c
2 December 2010
O'Rourke, Conn
2273b21c-9ba3-4ca4-952f-6676f3fe8bff
Bowler, David R.
db66fb34-efce-43ed-bfeb-74de308a682c
O'Rourke, Conn and Bowler, David R.
(2010)
Adsorption of thiophene-conjugated sensitizers on TiO2natase (101).
The Journal of Physical Chemistry C, 114 (47), .
(doi:10.1021/jp104142p).
Abstract
Density functional theory calculations on the adsorption of the donor−π−acceptor, tetrahydroquinoline (C2-1 and C2-2) and carbazole (JK-24 and JK-25), dyes on the anatase (101) titanium dioxide surface are presented. Increased dye surface coverage is shown to have a much more pronounced effect on the electronic structure than extending the thiophene conjugation length, which has been shown to result from dipole−dipole interactions of the chromophores when forming a monolayer. Thiophene linker moieties are shown to be effective for the control of intramolecular charge separation and optical properties. Increased thiophene conjugation is found to positively shift the highest occupied molecular orbital and can introduce extra occupied states into the band gap.
This record has no associated files available for download.
More information
e-pub ahead of print date: 4 November 2010
Published date: 2 December 2010
Identifiers
Local EPrints ID: 488860
URI: http://eprints.soton.ac.uk/id/eprint/488860
ISSN: 1932-7447
PURE UUID: 3596e9c3-f1cf-4d6c-9615-4f779a359427
Catalogue record
Date deposited: 09 Apr 2024 09:45
Last modified: 09 Apr 2024 09:45
Export record
Altmetrics
Contributors
Author:
Conn O'Rourke
Author:
David R. Bowler
Download statistics
Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.
View more statistics