Role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbons

Autores
Scuracchio, Pablo Martín; Costamagna, Sebastian; Peeters, F. M.; Dobry, Ariel Oscar
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Quantum thermal transport in armchair and zigzag graphene nanoribbons is investigated in the presence of single atomic vacancies and subject to different boundary conditions. We start with a full comparison of the phonon polarizations and energy dispersions as given by a fifth-nearest-neighbor force-constant model (5NNFCM) and by elasticity theory of continuum membranes (ETCM). For free-edge ribbons, we discuss the behavior of an additional acoustic edge-localized flexural mode, known as fourth acoustic branch (4ZA), which has a small gap when it is obtained by the 5NNFCM. Then, we show that ribbons with supported edges have a sample-size dependent energy gap in the phonon spectrum which is particularly large for in-plane modes. Irrespective to the calculation method and the boundary condition, the dependence of the energy gap for the low-energy optical phonon modes against the ribbon width W is found to be proportional to 1/W for in-plane, and 1/W2 for out-of-plane phonon modes. Using the 5NNFCM, the ballistic thermal conductance and its contributions from every single phonon mode are then obtained by the nonequilibrium Green´s function technique. We found that, while edge and central localized single atomic vacancies do not affect the low-energy transmission function of in-plane phonon modes, they reduce considerably the contributions of the flexural modes. On the other hand, in-plane modes contributions are strongly dependent on the boundary conditions and at low temperatures can be highly reduced in supported-edge samples. These findings could open a route to engineer graphene based devices where it is possible to discriminate the relative contribution of polarized phonons and to tune the thermal transport on the nanoscale.
Fil: Scuracchio, Pablo Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina
Fil: Costamagna, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Universiteit Antwerpen; Bélgica
Fil: Peeters, F. M.. Universiteit Antwerpen; Bélgica
Fil: Dobry, Ariel Oscar. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Materia
Graphene
Thermal Conductivity
Nanoribbons
Ballistic
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/6190
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/6190
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbonsScuracchio, Pablo MartínCostamagna, SebastianPeeters, F. M.Dobry, Ariel OscarGrapheneThermal ConductivityNanoribbonsBallistichttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Quantum thermal transport in armchair and zigzag graphene nanoribbons is investigated in the presence of single atomic vacancies and subject to different boundary conditions. We start with a full comparison of the phonon polarizations and energy dispersions as given by a fifth-nearest-neighbor force-constant model (5NNFCM) and by elasticity theory of continuum membranes (ETCM). For free-edge ribbons, we discuss the behavior of an additional acoustic edge-localized flexural mode, known as fourth acoustic branch (4ZA), which has a small gap when it is obtained by the 5NNFCM. Then, we show that ribbons with supported edges have a sample-size dependent energy gap in the phonon spectrum which is particularly large for in-plane modes. Irrespective to the calculation method and the boundary condition, the dependence of the energy gap for the low-energy optical phonon modes against the ribbon width W is found to be proportional to 1/W for in-plane, and 1/W2 for out-of-plane phonon modes. Using the 5NNFCM, the ballistic thermal conductance and its contributions from every single phonon mode are then obtained by the nonequilibrium Green´s function technique. We found that, while edge and central localized single atomic vacancies do not affect the low-energy transmission function of in-plane phonon modes, they reduce considerably the contributions of the flexural modes. On the other hand, in-plane modes contributions are strongly dependent on the boundary conditions and at low temperatures can be highly reduced in supported-edge samples. These findings could open a route to engineer graphene based devices where it is possible to discriminate the relative contribution of polarized phonons and to tune the thermal transport on the nanoscale.Fil: Scuracchio, Pablo Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; ArgentinaFil: Costamagna, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Universiteit Antwerpen; BélgicaFil: Peeters, F. M.. Universiteit Antwerpen; BélgicaFil: Dobry, Ariel Oscar. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); ArgentinaAmerican Physical Society2014-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/6190Scuracchio, Pablo Martín; Costamagna, Sebastian; Peeters, F. M. ; Dobry, Ariel Oscar; Role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbons; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 90; 7-2014; 35429-354290556-2805enginfo:eu-repo/semantics/altIdentifier/url/http://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.035429info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.90.035429info:eu-repo/semantics/altIdentifier/url/http://arxiv.org/abs/1407.6048v1info:eu-repo/semantics/altIdentifier/arxiv/1407.6048v1info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-05T09:39:55Zoai:ri.conicet.gov.ar:11336/6190instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-11-05 09:39:56.117CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbons
title Role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbons
spellingShingle Role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbons
Scuracchio, Pablo Martín
Graphene
Thermal Conductivity
Nanoribbons
Ballistic
title_short Role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbons
title_full Role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbons
title_fullStr Role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbons
title_full_unstemmed Role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbons
title_sort Role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbons
dc.creator.none.fl_str_mv Scuracchio, Pablo Martín
Costamagna, Sebastian
Peeters, F. M.
Dobry, Ariel Oscar
author Scuracchio, Pablo Martín
author_facet Scuracchio, Pablo Martín
Costamagna, Sebastian
Peeters, F. M.
Dobry, Ariel Oscar
author_role author
author2 Costamagna, Sebastian
Peeters, F. M.
Dobry, Ariel Oscar
author2_role author
author
author
dc.subject.none.fl_str_mv Graphene
Thermal Conductivity
Nanoribbons
Ballistic
topic Graphene
Thermal Conductivity
Nanoribbons
Ballistic
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Quantum thermal transport in armchair and zigzag graphene nanoribbons is investigated in the presence of single atomic vacancies and subject to different boundary conditions. We start with a full comparison of the phonon polarizations and energy dispersions as given by a fifth-nearest-neighbor force-constant model (5NNFCM) and by elasticity theory of continuum membranes (ETCM). For free-edge ribbons, we discuss the behavior of an additional acoustic edge-localized flexural mode, known as fourth acoustic branch (4ZA), which has a small gap when it is obtained by the 5NNFCM. Then, we show that ribbons with supported edges have a sample-size dependent energy gap in the phonon spectrum which is particularly large for in-plane modes. Irrespective to the calculation method and the boundary condition, the dependence of the energy gap for the low-energy optical phonon modes against the ribbon width W is found to be proportional to 1/W for in-plane, and 1/W2 for out-of-plane phonon modes. Using the 5NNFCM, the ballistic thermal conductance and its contributions from every single phonon mode are then obtained by the nonequilibrium Green´s function technique. We found that, while edge and central localized single atomic vacancies do not affect the low-energy transmission function of in-plane phonon modes, they reduce considerably the contributions of the flexural modes. On the other hand, in-plane modes contributions are strongly dependent on the boundary conditions and at low temperatures can be highly reduced in supported-edge samples. These findings could open a route to engineer graphene based devices where it is possible to discriminate the relative contribution of polarized phonons and to tune the thermal transport on the nanoscale.
Fil: Scuracchio, Pablo Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina
Fil: Costamagna, Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Universiteit Antwerpen; Bélgica
Fil: Peeters, F. M.. Universiteit Antwerpen; Bélgica
Fil: Dobry, Ariel Oscar. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
description Quantum thermal transport in armchair and zigzag graphene nanoribbons is investigated in the presence of single atomic vacancies and subject to different boundary conditions. We start with a full comparison of the phonon polarizations and energy dispersions as given by a fifth-nearest-neighbor force-constant model (5NNFCM) and by elasticity theory of continuum membranes (ETCM). For free-edge ribbons, we discuss the behavior of an additional acoustic edge-localized flexural mode, known as fourth acoustic branch (4ZA), which has a small gap when it is obtained by the 5NNFCM. Then, we show that ribbons with supported edges have a sample-size dependent energy gap in the phonon spectrum which is particularly large for in-plane modes. Irrespective to the calculation method and the boundary condition, the dependence of the energy gap for the low-energy optical phonon modes against the ribbon width W is found to be proportional to 1/W for in-plane, and 1/W2 for out-of-plane phonon modes. Using the 5NNFCM, the ballistic thermal conductance and its contributions from every single phonon mode are then obtained by the nonequilibrium Green´s function technique. We found that, while edge and central localized single atomic vacancies do not affect the low-energy transmission function of in-plane phonon modes, they reduce considerably the contributions of the flexural modes. On the other hand, in-plane modes contributions are strongly dependent on the boundary conditions and at low temperatures can be highly reduced in supported-edge samples. These findings could open a route to engineer graphene based devices where it is possible to discriminate the relative contribution of polarized phonons and to tune the thermal transport on the nanoscale.
publishDate 2014
dc.date.none.fl_str_mv 2014-07
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/6190
Scuracchio, Pablo Martín; Costamagna, Sebastian; Peeters, F. M. ; Dobry, Ariel Oscar; Role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbons; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 90; 7-2014; 35429-35429
0556-2805
url http://hdl.handle.net/11336/6190
identifier_str_mv Scuracchio, Pablo Martín; Costamagna, Sebastian; Peeters, F. M. ; Dobry, Ariel Oscar; Role of atomic vacancies and boundary conditions on ballistic thermal transport in graphene nanoribbons; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 90; 7-2014; 35429-35429
0556-2805
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.035429
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.90.035429
info:eu-repo/semantics/altIdentifier/url/http://arxiv.org/abs/1407.6048v1
info:eu-repo/semantics/altIdentifier/arxiv/1407.6048v1
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.087074

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