DyeTiO2 interfacial structure of dye-sensitised solar cell working electrodes buried under a solution of I-/I3- redox electrolyte.

McCree-Grey, J; Cole, JM; Holt, SA; Evans, PJ; Gong, Y

DyeTiO2 interfacial structure of dye-sensitised solar cell working electrodes buried under a solution of I-/I3- redox electrolyte.

McCree-Grey, J Cole, JM Holt, SA Evans, PJ Gong, Y

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Publisher:: Royal Society of Chemistry
Publication Type:: Journal Article
Citation:: Nanoscale, 2017, 9, (32), pp. 11793-11805
Issue Date:: 2017-08-17

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Field	Value	Language
dc.contributor.author	McCree-Grey, J
dc.contributor.author	Cole, JM
dc.contributor.author	Holt, SA
dc.contributor.author	Evans, PJ
dc.contributor.author	Gong, Y
dc.date.accessioned	2022-09-13T02:16:11Z
dc.date.available	2022-09-13T02:16:11Z
dc.date.issued	2017-08-17
dc.identifier.citation	Nanoscale, 2017, 9, (32), pp. 11793-11805
dc.identifier.issn	2040-3364
dc.identifier.issn	2040-3372
dc.identifier.uri	http://hdl.handle.net/10453/161776
dc.description.abstract	Dye-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 dyeTiO2 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 dyeTiO2 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 dyeTiO2 interfacial structures are found, highlighting the need to characterise the molecular structure of DSC working electrodes while in a fully assembled device.
dc.format	Print
dc.language	eng
dc.publisher	Royal Society of Chemistry
dc.relation.ispartof	Nanoscale
dc.relation.isbasedon	10.1039/c7nr03936k
dc.rights	info:eu-repo/semantics/closedAccess
dc.subject	02 Physical Sciences, 03 Chemical Sciences, 10 Technology
dc.subject.classification	Nanoscience & Nanotechnology
dc.title	DyeTiO2 interfacial structure of dye-sensitised solar cell working electrodes buried under a solution of I-/I3- redox electrolyte.
dc.type	Journal Article
utslib.citation.volume	9
utslib.location.activity	England
utslib.for	02 Physical Sciences
utslib.for	03 Chemical Sciences
utslib.for	10 Technology
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Life Sciences
utslib.copyright.status	closed_access	*
pubs.consider-herdc	false
dc.date.updated	2022-09-13T02:16:10Z
pubs.issue	32
pubs.publication-status	Published
pubs.volume	9
utslib.citation.issue	32

Abstract:

Dye-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 dyeTiO2 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 dyeTiO2 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 dyeTiO2 interfacial structures are found, highlighting the need to characterise the molecular structure of DSC working electrodes while in a fully assembled device.

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http://hdl.handle.net/10453/161776