Journal
CHEMSUSCHEM
Volume 7, Issue 11, Pages 3039-3052Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cssc.201402194
Keywords
density functional calculations; dyes/pigments; titanium; UV/Vis spectroscopy; X-ray diffraction
Funding
- Fondazione CRC [2008-1581]
- MIUR project [RBFR10CWDA]
- DSSCX project (PRIN) from Ministero dell'Istruzione, dell'Universita e della Ricerca [20104XET32]
- Scuola di Alta Formazione of the University of Piemonte Orientale (Italy)
- Compagnia di San Paolo
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A model photosensitizer (D5) for application in dye-sensitized solar cells has been studied by a combination of XRD, theoretical calculations, and spectroscopic/chemometric methods. The conformational stability and flexibility of D5 and molecular interactions between adjacent molecules were characterized to obtain the driving forces that govern D5 uptake and grafting and to infer the most likely arrangement of the molecules on the surface of TiO2. A spectroscopic/chemometric approach was then used to yield information about the correlations between three variables that govern the uptake itself: D5 concentration, dispersant (chenodeoxycholic acid; CDCA) concentration, and contact time. The obtained regression model shows that large uptakes can be obtained at high D5 concentrations in the presence of CDCA with a long contact time, or in absence of CDCA if the contact time is short, which suggests how dye uptake and photovoltaic device preparation can be optimized.
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