Rationalization of Dye Uptake on Titania Slides for Dye‐Sensitized Solar Cells by a Combined Chemometric and Structural Approach

Abstract

Rationalization of dye uptake on titania slides for dye-sensitized solar cells by a combined chemometric and structural approach / Valentina Gianotti; Giada Favaro; Luca Bonandini; Luca Palin; Gianluca Croce; Enrico Boccaleri; Emma Artuso; Wouter Van Beek; Claudia Barolo; Marco Milanesio. -In: CHEMSUSCHEM. -ISSN 1864-ISSN -5631. -7:11(2014, pp. 3039-3052. Original Citation:Rationalization of dye uptake on titania slides for dye-sensitized solar cells by a combined chemometric and structural approach A model photosensitizer (D5) for application in Dye-sensitized Solar Cells has been studied by a combination of X-ray diffraction, theoretical calculations and spectroscopic/chemometric methods. The conformational stability and flexibility of D5 and molecular interactions between adjacent molecules was characterized to obtain the driving forces governing D5 uptake and grafting process, and to infer the most likely arrangement of the molecules on the surface of titanium oxide. A spectroscopic/chemometric approach was then used, yielding information about the correlations between three variables governing 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, when CDCA is present and contact time is high, or, in absence of CDCA, only if contact time is smaller, suggesting how to optimize dye uptake and photovoltaic device preparation.

Polymethine Dyes in Hybrid Photovoltaics: Structure–Properties Relationships

“…However, it is difficult to find a sensitizer that fulfills all the above requirements. For examples, metal–organic complexes generally show panchromatic absorptions but low molar extinction coefficients,24 whereas the well‐studied D–π–A organic dyes25 have the opposite characteristics, with narrower absorptions in the visible region. Therefore, in this scenario, polymethine dyes can play an important role because of their intense absorption in the far‐red/NIR region 26…”

Rational design of the solid-state synthesis of materials based on poly-aromatic molecular complexes

“…[23][24][25] In particular, it was suggested 23 that the statistical methods in general, and PCA in particular, could be used for preliminary analysis of in situ XRPD data. [23][24][25] In particular, it was suggested 23 that the statistical methods in general, and PCA in particular, could be used for preliminary analysis of in situ XRPD data.…”

“…23, to get the kinetic information directly as suggested by Chernyshov et al 28 The PCA approach searches for the maximum variance of the data and finds a new orthogonal basis set (the principal components) aligned with those directions. 23, to get the kinetic information directly as suggested by Chernyshov et al 28 The PCA approach searches for the maximum variance of the data and finds a new orthogonal basis set (the principal components) aligned with those directions.…”

Cobalt-Based Electrolytes for Dye-Sensitized Solar Cells: Recent Advances towards Stable Devices

“…DSCs are multi-component devices [37][38][39][40], and there are inevitably various factors influencing their efficiency and stability [41][42][43]; one decisive factor is the electrolyte, composed of the redox shuttles, a selection of additives and a solvent (or a mixture of solvents). In particular, additives such as lithium salts and TBP were proven to be highly necessary for achieving high performance.…”