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

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Show simple item record Agrawal, Saurabh Dev, Pratibha English, Niall J. Thampi, Ravindranathan MacElroy, J. M. Don 2011-07-12T15:43:39Z 2011-07-12T15:43:39Z 2011 The Royal Society of Chemistry en 2011-06-23
dc.identifier.citation Journal of Materials Chemistry en
dc.description.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. en
dc.description.sponsorship Science Foundation Ireland en
dc.description.sponsorship Irish Research Council for Science, Engineering and Technology en
dc.format.extent 4073579 bytes
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher RSC publishing en
dc.relation.requires Chemical and Bioprocess Engineering Research Collection en
dc.relation.requires CSCB Research Collection en
dc.subject TD-DFT en
dc.subject DSSC en
dc.subject TiO2 en
dc.subject Coumarin derived dye en
dc.subject.lcsh Density functionals en
dc.subject.lcsh Dye-sensitized solar cells--Optical properties en
dc.subject.lcsh Titanium dioxide en
dc.subject.lcsh Coumarins en
dc.title First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cells en
dc.type Journal Article en
dc.internal.availability Full text available en
dc.status Peer reviewed en
dc.identifier.volume 21 en
dc.identifier.issue 30 en
dc.identifier.startpage 11101 en
dc.identifier.endpage 11108 en
dc.identifier.doi 10.1039/C1JM10953G
dc.neeo.contributor Agrawal|Saurabh|aut|
dc.neeo.contributor Dev|Pratibha|aut|
dc.neeo.contributor English|Niall J.|aut|
dc.neeo.contributor Thampi|Ravindranathan|aut|
dc.neeo.contributor MacElroy|J. M. Don|aut|
dc.description.admin 12M embargo until June 2012 - AV 30/06/2011 au, ke - AS 08/07/2011 en

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