title: Rationalization of dye uptake on titania slides for dye-sensitized solar cells by a combined chemometric and structural approach.
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.
authors.affiliation: Dipartimento di Scienze e Innovazione Tecnologica, Università del Piemonte Orientale "A. Avogadro", Viale T. Michel 11, 15121 Alessandria (Italy).
authors.forename: Valentina
authors.initials: V
authors.lastname: Gianotti
authors.forename: Giada
authors.initials: G
authors.lastname: Favaro
authors.forename: Luca
authors.initials: L
authors.lastname: Bonandini
authors.forename: Luca
authors.initials: L
authors.lastname: Palin
authors.forename: Gianluca
authors.initials: G
authors.lastname: Croce
authors.forename: Enrico
authors.initials: E
authors.lastname: Boccaleri
authors.forename: Emma
authors.initials: E
authors.lastname: Artuso
authors.forename: Wouter
authors.initials: W
authors.lastname: van Beek
authors.forename: Claudia
authors.initials: C
authors.lastname: Barolo
authors.forename: Marco
authors.initials: M
authors.lastname: Milanesio
mesh_terms: D000327:Adsorption; D002635:Chenodeoxycholic Acid / Q000737:chemistry; D004396:Coloring Agents / Q000737:chemistry*; D003460:Crystallization; D011211:Electric Power Supplies; D015394:Molecular Structure; D017319:Photosensitizing Agents / Q000737:chemistry*; D012993:Solar Energy; D013056:Spectrophotometry, Ultraviolet; D013818:Thermogravimetry; D014025:Titanium / Q000737:chemistry*; D014961:X-Ray Diffraction
chemical_list: D004396:Coloring Agents; D017319:Photosensitizing Agents; D002635:Chenodeoxycholic Acid; C009495:titanium dioxide; D014025:Titanium
keywords: UV/Vis spectroscopy; X-ray diffraction; density functional calculations; dyes/pigments; titanium