Robust design of D-π-A model compounds using digital structures for organic DSSC applications.

Wang, F; Langford, S; Nakai, H

Robust design of D-π-A model compounds using digital structures for organic DSSC applications.

Wang, F Langford, S

Nakai, H

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Publisher:: Elsevier
Publication Type:: Journal Article
Citation:: Journal of Molecular Graphics and Modelling, 2021, 102, pp. 1-9
Issue Date:: 2021-01

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Field	Value	Language
dc.contributor.author	Wang, F
dc.contributor.author	Langford, S https://orcid.org/0000-0001-7149-996X
dc.contributor.author	Nakai, H
dc.date.accessioned	2022-02-14T04:07:28Z
dc.date.available	2020-11-02
dc.date.available	2022-02-14T04:07:28Z
dc.date.issued	2021-01
dc.identifier.citation	Journal of Molecular Graphics and Modelling, 2021, 102, pp. 1-9
dc.identifier.issn	1093-3263
dc.identifier.issn	1873-4243
dc.identifier.uri	http://hdl.handle.net/10453/154492
dc.description.abstract	New D-π-spacer-A model compound dye sensitizers (or dyes) are developed using digital structures for organic dyes sensitized solar cells (DSSCs) applications. Based on our previous studies, the model D-π-spacer-A dyes contain building blocks of a di(<i>p</i>-carboxy)-phenylamine as the electron donor and a perylene monoimide as the electron acceptor. The new D-π-spacer-A dyes are constructed through variations of a set of three model π-spacer units, fluorene, 3,4-ethylenedioxythiophene and thiophene. The new dyes are presented by digital structures of π(ijk) in a digital control Π-matrix. If the chromophore database of the π-units is arranged in a defined manner, the new dyes are therefore designed through selecting of the set of three integers (ijk). Properties such as the UV-vis spectra which are calculated using the time-dependent density functional theory (TD-DFT) determine if the new compounds are suitable for organic solar cell purposes. The same strategy can be applied to donors and acceptors in the D-π-spacer-A model compound in order to robust design and build new organic dyes for DSSCs. The digital structures of the organic compounds enhance the machine driven structure-property relationship establishment once the database is sufficiently comprehensive. The present study demonstrates that new compounds obtained through mixing the π-spacer units of fluorene, 3,4-ethylenedioxythiophene and thiophene, e.g. π121 and π211, result in better dyes in DSSC applications. The concise digital structures of the new dyes are able to achieve a more robust design of the organic dyes and other materials.
dc.format	Print-Electronic
dc.language	eng
dc.publisher	Elsevier
dc.relation.ispartof	Journal of Molecular Graphics and Modelling
dc.relation.isbasedon	10.1016/j.jmgm.2020.107798
dc.rights	info:eu-repo/semantics/embargoedAccess
dc.subject	0307 Theoretical and Computational Chemistry, 0601 Biochemistry and Cell Biology, 0803 Computer Software
dc.subject.classification	Biophysics
dc.subject.classification	Medicinal & Biomolecular Chemistry
dc.subject.mesh	Coloring Agents
dc.subject.mesh	Electric Power Supplies
dc.subject.mesh	Models, Molecular
dc.subject.mesh	Solar Energy
dc.subject.mesh	Thiophenes
dc.subject.mesh	Coloring Agents
dc.subject.mesh	Electric Power Supplies
dc.subject.mesh	Models, Molecular
dc.subject.mesh	Solar Energy
dc.subject.mesh	Thiophenes
dc.subject.mesh	Thiophenes
dc.subject.mesh	Solar Energy
dc.subject.mesh	Models, Molecular
dc.subject.mesh	Coloring Agents
dc.subject.mesh	Electric Power Supplies
dc.title	Robust design of D-π-A model compounds using digital structures for organic DSSC applications.
dc.type	Journal Article
utslib.citation.volume	102
utslib.location.activity	United States
utslib.for	0307 Theoretical and Computational Chemistry
utslib.for	0601 Biochemistry and Cell Biology
utslib.for	0803 Computer Software
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 Mathematical and Physical Sciences
utslib.copyright.status	open_access	*
pubs.consider-herdc	false
utslib.copyright.embargo	2023-01-01T00:00:00+1000Z
dc.date.updated	2022-02-14T04:07:27Z
pubs.publication-status	Published
pubs.volume	102

Abstract:

New D-π-spacer-A model compound dye sensitizers (or dyes) are developed using digital structures for organic dyes sensitized solar cells (DSSCs) applications. Based on our previous studies, the model D-π-spacer-A dyes contain building blocks of a di(p-carboxy)-phenylamine as the electron donor and a perylene monoimide as the electron acceptor. The new D-π-spacer-A dyes are constructed through variations of a set of three model π-spacer units, fluorene, 3,4-ethylenedioxythiophene and thiophene. The new dyes are presented by digital structures of π(ijk) in a digital control Π-matrix. If the chromophore database of the π-units is arranged in a defined manner, the new dyes are therefore designed through selecting of the set of three integers (ijk). Properties such as the UV-vis spectra which are calculated using the time-dependent density functional theory (TD-DFT) determine if the new compounds are suitable for organic solar cell purposes. The same strategy can be applied to donors and acceptors in the D-π-spacer-A model compound in order to robust design and build new organic dyes for DSSCs. The digital structures of the organic compounds enhance the machine driven structure-property relationship establishment once the database is sufficiently comprehensive. The present study demonstrates that new compounds obtained through mixing the π-spacer units of fluorene, 3,4-ethylenedioxythiophene and thiophene, e.g. π121 and π211, result in better dyes in DSSC applications. The concise digital structures of the new dyes are able to achieve a more robust design of the organic dyes and other materials.

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http://hdl.handle.net/10453/154492