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.

Rationalization of dye uptake on titania slides for dye-sensitized solar cells by a combined chemometric and structural approach

BONANDINI, LUCA;ARTUSO, EMMA;BAROLO, CLAUDIA;
2014

Abstract

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.
CHEMSUSCHEM
7
11
3039
3052
Density functional calculations; X-ray diffraction; UV/Vis spectroscopy; Dyes; Dye Sensitised Solar Cells; titanium dioxide
Valentina Gianotti; Giada Favaro; Luca Bonandini; Luca Palin; Gianluca Croce; Enrico Boccaleri; Emma Artuso; Wouter Van Beek; Claudia Barolo; Marco Milanesio
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2318/157820
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