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dc.contributor.authorCunha, Wiliam Ferreira da-
dc.contributor.authorPereira Júnior, Marcelo Lopes-
dc.contributor.authorGiozza, William F.-
dc.contributor.authorSousa Júnior, Rafael T. de-
dc.contributor.authorRibeiro Júnior, Luiz Antônio-
dc.contributor.authorSilva, Geraldo M. e-
dc.date.accessioned2021-05-25T13:37:46Z-
dc.date.available2021-05-25T13:37:46Z-
dc.date.issued2021-
dc.identifier.citationCUNHA, 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.urihttps://repositorio.unb.br/handle/10482/41009-
dc.language.isoInglêspt_BR
dc.publisherElsevierpt_BR
dc.rightsAcesso Restritopt_BR
dc.titlePolaron transport in porous graphene nanoribbonspt_BR
dc.typeArtigopt_BR
dc.subject.keywordPolaronpt_BR
dc.subject.keywordNanofitas de grafenopt_BR
dc.subject.keywordMecanismo de transporte de cargapt_BR
dc.identifier.doihttps://doi.org/10.1016/j.commatsci.2021.110423pt_BR
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/abs/pii/S0927025621001488pt_BR
dc.description.abstract1Porous 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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