Polaron transport in porous graphene nanoribbons

Cunha, Wiliam Ferreira da; Pereira Júnior, Marcelo Lopes; Giozza, William F.; Sousa Júnior, Rafael T. de; Ribeiro Júnior, Luiz Antônio; Silva, Geraldo M. e

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Campo DC	Valor	Idioma
dc.contributor.author	Cunha, Wiliam Ferreira da	-
dc.contributor.author	Pereira Júnior, Marcelo Lopes	-
dc.contributor.author	Giozza, William F.	-
dc.contributor.author	Sousa Júnior, Rafael T. de	-
dc.contributor.author	Ribeiro Júnior, Luiz Antônio	-
dc.contributor.author	Silva, Geraldo M. e	-
dc.date.accessioned	2021-05-25T13:37:46Z	-
dc.date.available	2021-05-25T13:37:46Z	-
dc.date.issued	2021	-
dc.identifier.citation	CUNHA, Wiliam F. da et al. Polaron transport in porous graphene nanoribbons. Computational Materials Science, v. 194, 110423, 2021. DOI: https://doi.org/10.1016/j.commatsci.2021.110423.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/41009	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Elsevier	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	Polaron transport in porous graphene nanoribbons	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Polaron	pt_BR
dc.subject.keyword	Nanofitas de grafeno	pt_BR
dc.subject.keyword	Mecanismo de transporte de carga	pt_BR
dc.identifier.doi	https://doi.org/10.1016/j.commatsci.2021.110423	pt_BR
dc.relation.publisherversion	https://www.sciencedirect.com/science/article/abs/pii/S0927025621001488	pt_BR
dc.description.abstract1	Porous graphene (PG) forms a class of graphene-related materials with nanoporous architectures. Their unique atomic arrangements present interconnected networks with high surface area and high pore volume. Some remarkable PG properties, such as high mechanical strength and good thermal stability, have been widely studied. However, their electrical conductivity, and most importantly, their charge transport mechanism are still not fully understood. Herein, we employed a numerical approach based on a 2D tight-binding model Hamiltonian to first reveal the nature of the charge transport mechanism in PG nanoribbons. Results showed that the charge transport in these materials is mediated by polarons. These carrier species are dynamically stable and present very shallow lattice distortions. The porosity allows for polaron-like charge carriers, and it can preserve the PG semiconducting character even in broader nanoribbons. The polarons move in PG within the optical regime with terminal velocities varying from 0.50 up to 1.15 Å/fs. These velocities are lower than those for polarons in conventional graphene nanoribbons (2.2–5.1 Å/fs).	pt_BR
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