First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cells

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Title: First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cells
Authors: Agrawal, Saurabh
Dev, Pratibha
English, Niall J.
Thampi, Ravindranathan
MacElroy, J. M. Don
Permanent link: http://hdl.handle.net/10197/3016
Date: 23-Jun-2011
Abstract: Using Time-Dependent Density Functional Theory (TD-DFT), we have investigated the optical properties of dye-sensitized solar cells (DSSCs) comprised of TiO2 nanoparticle sensitized with two coumarins, namely, NKX-2311 and NKX-2593. The two sensitizers (dyes) differ only in their linker moieties and are shown to have different absorption spectra when adsorbed on to the TiO2 surface. Knowledge of different light absorption and charge transfer (CT) behavior within these complexes is useful for further improving the photo-dynamics of newer organic dyes presently being designed and investigated worldwide. Moreover, we have also investigated the effect of deprotonation of the sensitizers' carboxylic groups during adsorption on the titania surface and the excited state electronic properties of the resulting species.
Funding Details: Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
Type of material: Journal Article
Publisher: RSC publishing
Journal: Journal of Materials Chemistry
Volume: 21
Issue: 30
Start page: 11101
End page: 11108
Copyright (published version): 2011 The Royal Society of Chemistry
Keywords: TD-DFTDSSCTiO2Coumarin derived dye
Subject LCSH: Density functionals
Dye-sensitized solar cells--Optical properties
Titanium dioxide
Coumarins
DOI: 10.1039/C1JM10953G
Other versions: http://dx.doi.org/10.1039/C1JM10953G
Language: en
Status of Item: Peer reviewed
Appears in Collections:Solar Energy Conversion (SEC) Cluster Research Collection
Chemical and Bioprocess Engineering Research Collection
CSCB Research Collection

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