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A TD-DFT study of the effects of structural variations on the photochemistry of polyene dyes

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Author(s)
Agrawal, Saurabh 
Dev, Pratibha 
English, Niall J. 
Thampi, Ravindranathan 
MacElroy, J. M. Don 
Uri
http://hdl.handle.net/10197/3438
Date Issued
06 October 2011
Date Available
18T17:05:32Z January 2012
Abstract
We report a TD-DFT study of three polyene dyes namely: NKX-2553, NKX-2554 and NKX-2569 in isolation as well as upon their adsorption on TiO2 nanoparticles. By choosing closely related dyes we wish to focus on the effects of structural variations on the absorption and charge-transfer properties of these systems. These three dyes show a non-intuitive trend in their respective efficiencies and therefore, were chosen to shed light on the structural components that contribute to this behaviour. Although, NKX-2554 has an additional donor group, it is less efficient compared to the simpler NKX-2553 dye that contains only one donor group. When NKX-2554 structure is slightly modified by lengthening the linker-group, one obtains the most efficient dye among this set, namely, NKX-2569. In this work, we show that the changes in the donor moiety has very little or no effect on the efficiency of these dyes as can be seen in the case of NKX-2553 and NKX-2554. On the other hand, the improved performance of NKX-2569-titania complex can be understood to be a result of the longer linker group. A better understanding of these properties within different dye-titania complexes is important for the continual improvement of DSSCs. In this regards, this study will serve to provide guidelines to improve efficiencies of novel organic dyes.
Sponsorship
Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
Type of Material
Journal Article
Publisher
RSC publications
Journal
Chemical Science
Volume
3
Issue
2
Start Page
416
End Page
424
Copyright (Published Version)
The Royal Society of Chemistry 2011
Keywords
  • TD-DFT

  • Polyene dyes

  • Charge transfer

Subject – LCSH
Polyenes--Absorption and adsorption
Density functionals
Photochemistry
Dye-sensitized solar cells
Titanium dioxide
DOI
10.1039/C1SC00676B
Web versions
http://dx.doi.org/10.1039/C1SC00676B
Language
English
Status of Item
Peer reviewed
ISSN
2041-6520
This item is made available under a Creative Commons License
https://creativecommons.org/licenses/by-nc-sa/1.0/
Owning collection
Solar Energy Conversion (SEC) Cluster Research Collection
Scopus© citations
39
Acquisition Date
Jan 31, 2023
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