Novel benzothiazole half-squaraines: model chromophores to study dye–TiO2 interactions in dye-sensitized solar cells

Peter J. Holliman; Christopher P. Kershaw; Eurig W. Jones; Diana Meza-Rojas; Anthony Lewis; James McGettrick; Dawn Geatches; Kakali Sen; Sebastian Metz; Graham J. Tizzard; Simon J. Coles

doi:10.1039/D0TA06016J

Novel benzothiazole half-squaraines: model chromophores to study dye–TiO₂ interactions in dye-sensitized solar cells†

Peter J. Holliman,

*^a Christopher P. Kershaw,^a Eurig W. Jones,^a Diana Meza-Rojas,^a Anthony Lewis,^a James McGettrick,

^a Dawn Geatches,^b Kakali Sen,^b Sebastian Metz,^bc Graham J. Tizzard^d and Simon J. Coles

^d

Author affiliations

* Corresponding authors

^a CEMEG, College of Engineering, Swansea University, Bay Campus, Swansea SA1 8EN, UK
E-mail: p.j.holliman@swansea.ac.uk
Tel: +44(0) 1792 513758

^b Scientific Computing Department, STFC Daresbury Laboratory, Warrington, UK

^c Fraunhofer Institute for Solar Energy System ISE, Heidenhofstrasse 2, Freiburg, Germany

^d UK National Crystallography Service, Chemistry, University of Southampton, University Road, Southampton SO17 1BJ, UK

Abstract

We report the synthesis of 9 new half squaraine (HfSQ) dyes; 5 containing a benzothiazole moiety and 4 containing an indolenine moiety. X-ray single crystal structural and characterisation data have been correlated with device data to understand the widely reported but poorly understood influence of S heteroatoms on DSC device performance. The S heteroatom in these new dyes has also been used as an atomic probe of the dye–TiO₂ interface to dye binding and orientation. Thus, for the first time, using the S heteroatom probe, angle-resolved X-ray photoelectron (AR-XPS) data have shown these dyes sit horizontally at the dye–TiO₂ interface confirmed by DFT computer modelling of novel and analogous HfSQ dyes with a benzoindole backbone.

Journal of Materials Chemistry A

Novel benzothiazole half-squaraines: model chromophores to study dye–TiO₂ interactions in dye-sensitized solar cells†

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Novel benzothiazole half-squaraines: model chromophores to study dye–TiO₂ interactions in dye-sensitized solar cells

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Journal of Materials Chemistry A