Dye⋯TiO2 interfacial structure of dye-sensitised solar cell working electrodes buried under a solution of I−/I3− redox electrolyte

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dc.contributor.authorMcCree-Grey, Jen_AU
dc.contributor.authorCole, JMen_AU
dc.contributor.authorHolt, SAen_AU
dc.contributor.authorEvans, PJen_AU
dc.contributor.authorGong, Yen_AU
dc.date.accessioned2020-09-02T23:19:38Zen_AU
dc.date.available2020-09-02T23:19:38Zen_AU
dc.date.issued2017-07-27en_AU
dc.date.statistics2020-07-28en_AU
dc.description.abstractDye-sensitised solar cells (DSCs) have niche prospects for electricity-generating windows that could equip buildings for energy-sustainable future cities. However, this ‘smart window’ technology is being held back by a lack of understanding in how the dye interacts with its device environment at the molecular level. A better appreciation of the dye⋯TiO2 interfacial structure of the DSC working electrodes would be particularly valuable since associated structure–function relationships could be established; these rules would provide a ‘toolkit’ for the molecular engineering of more suitable DSC dyes via rational design. Previous materials characterisation efforts have been limited to determining this interfacial structure within an environment exposed to air or situated in a solvent medium. This study is the first to reveal the structure of this buried interface within the functional device environment, and represents the first application of in situ neutron reflectometry to DSC research. By incorporating the electrolyte into the structural model of this buried interface, we reveal how lithium cations from the electrolyte constituents influence the dye⋯TiO2 binding configuration of an organic sensitiser, MK-44, via Li+ complexation to the cyanoacrylate group. This dye is the molecular congener of the high-performance MK-2 DSC dye, whose hexa-alkyl chains appear to stabilise it from Li+ complexation. Our in situ neutron reflectometry findings are built up from auxiliary structural models derived from ex situ X-ray reflectometry and corroborated via density functional theory and UV/vis absorption spectroscopy. Significant differences between the in situ and ex situ dye⋯TiO2 interfacial structures are found, highlighting the need to characterise the molecular structure of DSC working electrodes while in a fully assembled device. © Royal Society of Chemistry 2020en_AU
dc.identifier.citationMcCree-Grey, J., Cole, J. M., Holt, S. A., Evans, P. J., & Gong, Y. (2017). Dye⋯TiO2 interfacial structure of dye-sensitised solar cell working electrodes buried under a solution of I−/I3− redox electrolyte. Nanoscale, 9(32), 11793-11805. doi:10.1039/C7NR03936Ken_AU
dc.identifier.govdoc9970en_AU
dc.identifier.issn2040-3364en_AU
dc.identifier.issue32en_AU
dc.identifier.journaltitleNanoscaleen_AU
dc.identifier.pagination11793-11805en_AU
dc.identifier.urihttps://doi.org/10.1039/C7NR03936Ken_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/9761en_AU
dc.identifier.volume9en_AU
dc.language.isoenen_AU
dc.publisherRoyal Society of Chemistryen_AU
dc.subjectSolar cellsen_AU
dc.subjectUrban areasen_AU
dc.subjectElectricityen_AU
dc.subjectEnergyen_AU
dc.subjectBuildingsen_AU
dc.subjectDyesen_AU
dc.subjectElectrodesen_AU
dc.subjectDesignen_AU
dc.subjectNeutron reflectorsen_AU
dc.titleDye⋯TiO2 interfacial structure of dye-sensitised solar cell working electrodes buried under a solution of I−/I3− redox electrolyteen_AU
dc.typeJournal Articleen_AU
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