Grain boundary-induced variability of charge transport in hydrogenated polycrystalline graphene

Chemical functionalization has proven to be a promising means of tailoring the unique properties of graphene. For example, hydrogenation can yield a variety of interesting effects, including a metal-insulator transition or the formation of localized magnetic moments. Meanwhile, graphene grown by che...

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Autores: Barrios Vargas, José Eduardo|||0000-0002-6880-8941, Falkenberg, Jesper Toft, Soriano, David|||0000-0003-2358-526X, Cummings, Aron|||0000-0003-2307-497X, Brandbyge, Mads|||0000-0002-0126-9824, Roche, Stephan|||0000-0003-0323-4665
Tipo de recurso: artículo
Fecha de publicación:2017
País:España
Institución:Universitat Autònoma de Barcelona
Repositorio:Dipòsit Digital de Documents de la UAB
Idioma:inglés
OAI Identifier:oai:ddd.uab.cat:194892
Acceso en línea:https://ddd.uab.cat/record/194892
https://dx.doi.org/urn:doi:10.1088/2053-1583/aa59de
Access Level:acceso abierto
Palabra clave:Charge transport
First-principles calculations
Grain boundaries
Hydrogenation
Impurity states
Kubo transport
Polycrystalline graphene
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spelling Grain boundary-induced variability of charge transport in hydrogenated polycrystalline grapheneBarrios Vargas, José Eduardo|||0000-0002-6880-8941Falkenberg, Jesper ToftSoriano, David|||0000-0003-2358-526XCummings, Aron|||0000-0003-2307-497XBrandbyge, Mads|||0000-0002-0126-9824Roche, Stephan|||0000-0003-0323-4665Charge transportFirst-principles calculationsGrain boundariesHydrogenationImpurity statesKubo transportPolycrystalline grapheneChemical functionalization has proven to be a promising means of tailoring the unique properties of graphene. For example, hydrogenation can yield a variety of interesting effects, including a metal-insulator transition or the formation of localized magnetic moments. Meanwhile, graphene grown by chemical vapor deposition is the most suitable for large-scale production, but the resulting material tends to be polycrystalline. Up to now there has been relatively little focus on how chemical functionalization, and hydrogenation in particular, impacts the properties of polycrystalline graphene. In this work, we use numerical simulations to study the electrical properties of hydrogenated polycrystalline graphene. We find a strong correlation between the spatial distribution of the hydrogen adsorbates and the charge transport properties. Charge transport is weakly sensitive to hydrogenation when adsorbates are confined to the grain boundaries, while a uniform distribution of hydrogen degrades the electronic mobility. This difference stems from the formation of the hydrogen-induced resonant impurity states, which are inhibited when the honeycomb symmetry is locally broken by the grain boundaries. These findings suggest a tunability of electrical transport of polycrystalline graphene through selective hydrogen functionalization, and also have implications for hydrogen-induced magnetization and spin lifetime of this material. 22017-01-0120172017-01-01Articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://ddd.uab.cat/record/194892https://dx.doi.org/urn:doi:10.1088/2053-1583/aa59dereponame:Dipòsit Digital de Documents de la UABinstname:Universitat Autònoma de BarcelonaInglésengMinisterio de Economía y Competitividad https://doi.org/10.13039/501100003329 SEV-2013-0295Ministerio de Economía y Competitividad https://doi.org/10.13039/501100003329 FIS2015-67767-PEuropean Commission https://doi.org/10.13039/501100000780 604391open accesshttp://purl.org/coar/access_right/c_abf2Aquest material està protegit per drets d'autor i/o drets afins. Podeu utilitzar aquest material en funció del que permet la legislació de drets d'autor i drets afins d'aplicació al vostre cas. Per a d'altres usos heu d'obtenir permís del(s) titular(s) de drets.https://rightsstatements.org/vocab/InC/1.0/info:eu-repo/semantics/openAccessoai:ddd.uab.cat:1948922026-06-06T12:50:31Z
dc.title.none.fl_str_mv Grain boundary-induced variability of charge transport in hydrogenated polycrystalline graphene
title Grain boundary-induced variability of charge transport in hydrogenated polycrystalline graphene
spellingShingle Grain boundary-induced variability of charge transport in hydrogenated polycrystalline graphene
Barrios Vargas, José Eduardo|||0000-0002-6880-8941
Charge transport
First-principles calculations
Grain boundaries
Hydrogenation
Impurity states
Kubo transport
Polycrystalline graphene
title_short Grain boundary-induced variability of charge transport in hydrogenated polycrystalline graphene
title_full Grain boundary-induced variability of charge transport in hydrogenated polycrystalline graphene
title_fullStr Grain boundary-induced variability of charge transport in hydrogenated polycrystalline graphene
title_full_unstemmed Grain boundary-induced variability of charge transport in hydrogenated polycrystalline graphene
title_sort Grain boundary-induced variability of charge transport in hydrogenated polycrystalline graphene
dc.creator.none.fl_str_mv Barrios Vargas, José Eduardo|||0000-0002-6880-8941
Falkenberg, Jesper Toft
Soriano, David|||0000-0003-2358-526X
Cummings, Aron|||0000-0003-2307-497X
Brandbyge, Mads|||0000-0002-0126-9824
Roche, Stephan|||0000-0003-0323-4665
author Barrios Vargas, José Eduardo|||0000-0002-6880-8941
author_facet Barrios Vargas, José Eduardo|||0000-0002-6880-8941
Falkenberg, Jesper Toft
Soriano, David|||0000-0003-2358-526X
Cummings, Aron|||0000-0003-2307-497X
Brandbyge, Mads|||0000-0002-0126-9824
Roche, Stephan|||0000-0003-0323-4665
author_role author
author2 Falkenberg, Jesper Toft
Soriano, David|||0000-0003-2358-526X
Cummings, Aron|||0000-0003-2307-497X
Brandbyge, Mads|||0000-0002-0126-9824
Roche, Stephan|||0000-0003-0323-4665
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Charge transport
First-principles calculations
Grain boundaries
Hydrogenation
Impurity states
Kubo transport
Polycrystalline graphene
topic Charge transport
First-principles calculations
Grain boundaries
Hydrogenation
Impurity states
Kubo transport
Polycrystalline graphene
description Chemical functionalization has proven to be a promising means of tailoring the unique properties of graphene. For example, hydrogenation can yield a variety of interesting effects, including a metal-insulator transition or the formation of localized magnetic moments. Meanwhile, graphene grown by chemical vapor deposition is the most suitable for large-scale production, but the resulting material tends to be polycrystalline. Up to now there has been relatively little focus on how chemical functionalization, and hydrogenation in particular, impacts the properties of polycrystalline graphene. In this work, we use numerical simulations to study the electrical properties of hydrogenated polycrystalline graphene. We find a strong correlation between the spatial distribution of the hydrogen adsorbates and the charge transport properties. Charge transport is weakly sensitive to hydrogenation when adsorbates are confined to the grain boundaries, while a uniform distribution of hydrogen degrades the electronic mobility. This difference stems from the formation of the hydrogen-induced resonant impurity states, which are inhibited when the honeycomb symmetry is locally broken by the grain boundaries. These findings suggest a tunability of electrical transport of polycrystalline graphene through selective hydrogen functionalization, and also have implications for hydrogen-induced magnetization and spin lifetime of this material.
publishDate 2017
dc.date.none.fl_str_mv 2
2017-01-01
2017
2017-01-01
dc.type.none.fl_str_mv Article
http://purl.org/coar/resource_type/c_6501
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://ddd.uab.cat/record/194892
https://dx.doi.org/urn:doi:10.1088/2053-1583/aa59de
url https://ddd.uab.cat/record/194892
https://dx.doi.org/urn:doi:10.1088/2053-1583/aa59de
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Ministerio de Economía y Competitividad https://doi.org/10.13039/501100003329 SEV-2013-0295
Ministerio de Economía y Competitividad https://doi.org/10.13039/501100003329 FIS2015-67767-P
European Commission https://doi.org/10.13039/501100000780 604391
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
https://rightsstatements.org/vocab/InC/1.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
https://rightsstatements.org/vocab/InC/1.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Dipòsit Digital de Documents de la UAB
instname:Universitat Autònoma de Barcelona
instname_str Universitat Autònoma de Barcelona
reponame_str Dipòsit Digital de Documents de la UAB
collection Dipòsit Digital de Documents de la UAB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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