Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride

The discovery of graphene has catalyzed the search for other 2D carbon allotropes, such as graphynes, graphdiynes, and 2D π-conjugated polymers, which have been theoretically predicted or experimentally synthesized during the past decade. These materials exhibit a conductive nature bound to their π-...

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Detalhes bibliográficos
Autores: Alcón Rovira, Isaac, Papior, Nick, Calogero, Gaetano, Viñes Solana, Francesc, Gamallo Belmonte, Pablo, Brandbyge, Mads
Formato: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2021
País:España
Recursos:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/186027
Acesso em linha:https://hdl.handle.net/2445/186027
Access Level:acceso abierto
Palavra-chave:Hidrocarburs
Materials nanoestructurats
Grafè
Hydrocarbons
Nanostructured materials
Graphene
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spelling Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron NitrideAlcón Rovira, IsaacPapior, NickCalogero, GaetanoViñes Solana, FrancescGamallo Belmonte, PabloBrandbyge, MadsHidrocarbursMaterials nanoestructuratsGrafèHydrocarbonsNanostructured materialsGrapheneThe discovery of graphene has catalyzed the search for other 2D carbon allotropes, such as graphynes, graphdiynes, and 2D π-conjugated polymers, which have been theoretically predicted or experimentally synthesized during the past decade. These materials exhibit a conductive nature bound to their π-conjugated sp2 electronic system. Some cases include sp-hybridized moieties in their nanostructure, such as acetylenes in graphynes; however, these act merely as electronic couplers between the conducting π-orbitals of sp2 centers. Herein, via first-principles calculations and quantum transport simulations, we demonstrate the existence of an acetylene-meditated transport mechanism entirely hosted by sp-hybridized orbitals. For that we propose a series of nanostructured 2D materials featuring linear arrangements of closely packed acetylene units which function as sp-nanowires. Because of the very distinct nature of this unique transport mechanism, it appears to be highly complementary with π-conjugation, thus potentially becoming a key tool for future carbon nanoelectronics.American Chemical Society2021info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://hdl.handle.net/2445/186027Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésVersió postprint del document publicat a: https://doi.org/10.1021/acs.jpclett.1c03166Journal of Physical Chemistry Letters, 2021, vol. 12, num. 45, p. 11220-11227https://doi.org/10.1021/acs.jpclett.1c03166(c) American Chemical Society , 2021info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1860272026-05-27T06:46:51Z
dc.title.none.fl_str_mv Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride
title Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride
spellingShingle Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride
Alcón Rovira, Isaac
Hidrocarburs
Materials nanoestructurats
Grafè
Hydrocarbons
Nanostructured materials
Graphene
title_short Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride
title_full Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride
title_fullStr Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride
title_full_unstemmed Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride
title_sort Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride
dc.creator.none.fl_str_mv Alcón Rovira, Isaac
Papior, Nick
Calogero, Gaetano
Viñes Solana, Francesc
Gamallo Belmonte, Pablo
Brandbyge, Mads
author Alcón Rovira, Isaac
author_facet Alcón Rovira, Isaac
Papior, Nick
Calogero, Gaetano
Viñes Solana, Francesc
Gamallo Belmonte, Pablo
Brandbyge, Mads
author_role author
author2 Papior, Nick
Calogero, Gaetano
Viñes Solana, Francesc
Gamallo Belmonte, Pablo
Brandbyge, Mads
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Hidrocarburs
Materials nanoestructurats
Grafè
Hydrocarbons
Nanostructured materials
Graphene
topic Hidrocarburs
Materials nanoestructurats
Grafè
Hydrocarbons
Nanostructured materials
Graphene
description The discovery of graphene has catalyzed the search for other 2D carbon allotropes, such as graphynes, graphdiynes, and 2D π-conjugated polymers, which have been theoretically predicted or experimentally synthesized during the past decade. These materials exhibit a conductive nature bound to their π-conjugated sp2 electronic system. Some cases include sp-hybridized moieties in their nanostructure, such as acetylenes in graphynes; however, these act merely as electronic couplers between the conducting π-orbitals of sp2 centers. Herein, via first-principles calculations and quantum transport simulations, we demonstrate the existence of an acetylene-meditated transport mechanism entirely hosted by sp-hybridized orbitals. For that we propose a series of nanostructured 2D materials featuring linear arrangements of closely packed acetylene units which function as sp-nanowires. Because of the very distinct nature of this unique transport mechanism, it appears to be highly complementary with π-conjugation, thus potentially becoming a key tool for future carbon nanoelectronics.
publishDate 2021
dc.date.none.fl_str_mv 2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/186027
url https://hdl.handle.net/2445/186027
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1021/acs.jpclett.1c03166
Journal of Physical Chemistry Letters, 2021, vol. 12, num. 45, p. 11220-11227
https://doi.org/10.1021/acs.jpclett.1c03166
dc.rights.none.fl_str_mv (c) American Chemical Society , 2021
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) American Chemical Society , 2021
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300724

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