Assessing the effects of increasing conjugation length on exciton diffusion : from small molecules to the polymeric limit

Sousa, Leonardo Evaristo de; Paiva, Laura Simonassi Raso de; Silva Filho, Demétrio Antônio da; Sini, Gjergji; Oliveira Neto, Pedro Henrique de

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DC Field	Value	Language
dc.contributor.author	Sousa, Leonardo Evaristo de	-
dc.contributor.author	Paiva, Laura Simonassi Raso de	-
dc.contributor.author	Silva Filho, Demétrio Antônio da	-
dc.contributor.author	Sini, Gjergji	-
dc.contributor.author	Oliveira Neto, Pedro Henrique de	-
dc.date.accessioned	2022-08-05T18:16:56Z	-
dc.date.available	2022-08-05T18:16:56Z	-
dc.date.issued	2021	-
dc.identifier.citation	SOUSA, Leonardo Evaristo de et al. Assessing the effects of increasing conjugation length on exciton diffusion: from small molecules to the polymeric limit. Physical Chemistry Chemical Physics, v. 23, n. 9, p. 15635–15644, 2021. DOI 10.1039/d1cp01263k. Disponível em: https://pubs.rsc.org/en/content/articlelanding/2021/CP/D1CP01263K. Acesso em: 05 ago. 2022.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/44415	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Royal Society of Chemistry	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	Assessing the effects of increasing conjugation length on exciton diffusion : from small molecules to the polymeric limit	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Célula solar orgânica	pt_BR
dc.subject.keyword	Eletrônica orgânica	pt_BR
dc.subject.keyword	Éxciton	pt_BR
dc.identifier.doi	https://doi.org/10.5252/10.1039/d1cp01263k	pt_BR
dc.description.abstract1	Organic solar cells (OSC) generally contain long-chain p-conjugated polymers as donor materials, but, more recently, small-molecule donors have also attracted considerable attention. The nature of these compounds is of crucial importance concerning the various processes that determine device performance, among which singlet exciton diffusion is one of the most relevant. The efficiency of the diffusion mechanism depends on several aspects, from system morphology to electronic structure properties, which vary importantly with molecular size. In this work, we investigated the effects of conjugation length on the exciton diffusion length through electronic structure calculations and an exciton diffusion model. By applying extrapolation procedures to thiophene and phenylene vinylene oligomer series, we investigate their electronic and optical properties from the small-molecule point of view to the polymeric limit. Several properties are calculated as a function of oligomer size, including transition energies, absorption and emission spectra, reorganization energies, exciton coupling and Förster radii. Finally, an exciton diffusion model is used to estimate diffusion lengths as a function of oligomer size and for the polymeric limit showing agreement with experimental data. Results also show that longer conjugation lengths correlate with longer exciton diffusion lengths in spite of also being associated with shorter exciton lifetimes.	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0002-5880-5325	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0002-7103-4780	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0003-2548-8260	pt_BR
dc.identifier.orcid	https://orcid.org/0000-0002-8336-7718	pt_BR
Appears in Collections:	Artigos publicados em periódicos e afins