Thermodynamic properties of graphene bilayers

[EN] Thermodynamic properties of graphene bilayers are studied by path-integral molecular dynamics (PIMD) simulations, considering quantization of vibrational modes and anharmonic effects. Bilayer graphene has been studied at temperatures between 12 and 1500 K for zero external stress, using the LCB...

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Autores: Herrero, Carlos P., Ramírez, Rafael
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2020
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/216555
Acceso en línea:http://hdl.handle.net/10261/216555
Access Level:acceso abierto
Palabra clave:Graphene bilayers
Thermodynamic properties
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spelling Thermodynamic properties of graphene bilayersHerrero, Carlos P.Ramírez, RafaelGraphene bilayersThermodynamic properties[EN] Thermodynamic properties of graphene bilayers are studied by path-integral molecular dynamics (PIMD) simulations, considering quantization of vibrational modes and anharmonic effects. Bilayer graphene has been studied at temperatures between 12 and 1500 K for zero external stress, using the LCBOPII effective potential. We concentrate on the thermal expansion, in-plane and out-of-plane compressibility, and specific heat. Additional insight into the meaning of our results for bilayer graphene is obtained from a comparison with data obtained from PIMD simulations for monolayer graphene and graphite. They are also analyzed in view of experimental data for graphite. Zero-point and thermal effects on the in-plane and "real" area of bilayer graphene are studied. The thermal expansion coefficient αxy of the in-plane area is negative at low temperatures and positive for T≳800K. The minimum αxy is -6.6×10-6K-1 at T≈220K. Both in-plane (χxy) and out-of-plane (χz) compressibilities of graphene bilayers are found to increase for rising temperature, and turn out to be lower than that corresponding to monolayer graphene and higher than those found for graphite. At 300 K, we find for the bilayer χxy=9.5×10-2Å2/eV and χz=2.97×10-2GPa-1. Results for the specific heat obtained from the simulations are compared with those given by a harmonic approximation for the vibrational modes. This approach is noticeably accurate at temperatures lower than 200 K.The authors acknowledge the help of J. H. Los in the implementation of the LCBOPII potential. This work was supported by Ministerio de Ciencia, Innovación y Universidades (Spain) through Grants No. FIS2015-64222-C2 and No. PGC2018-096955-B-C44.American Physical SocietyMinisterio de Economía y Competitividad (España)Ministerio de Ciencia, Innovación y Universidades (España)Herrero, Carlos P.[0000-0002-5108-3358]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2020202020202020info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/216555reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2015-64222-C2info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-096955-B-C44http://dx.doi.org/10.1103/PhysRevB.101.035405Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2165552026-05-22T06:33:51Z
dc.title.none.fl_str_mv Thermodynamic properties of graphene bilayers
title Thermodynamic properties of graphene bilayers
spellingShingle Thermodynamic properties of graphene bilayers
Herrero, Carlos P.
Graphene bilayers
Thermodynamic properties
title_short Thermodynamic properties of graphene bilayers
title_full Thermodynamic properties of graphene bilayers
title_fullStr Thermodynamic properties of graphene bilayers
title_full_unstemmed Thermodynamic properties of graphene bilayers
title_sort Thermodynamic properties of graphene bilayers
dc.creator.none.fl_str_mv Herrero, Carlos P.
Ramírez, Rafael
author Herrero, Carlos P.
author_facet Herrero, Carlos P.
Ramírez, Rafael
author_role author
author2 Ramírez, Rafael
author2_role author
dc.contributor.none.fl_str_mv Ministerio de Economía y Competitividad (España)
Ministerio de Ciencia, Innovación y Universidades (España)
Herrero, Carlos P.[0000-0002-5108-3358]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Graphene bilayers
Thermodynamic properties
topic Graphene bilayers
Thermodynamic properties
description [EN] Thermodynamic properties of graphene bilayers are studied by path-integral molecular dynamics (PIMD) simulations, considering quantization of vibrational modes and anharmonic effects. Bilayer graphene has been studied at temperatures between 12 and 1500 K for zero external stress, using the LCBOPII effective potential. We concentrate on the thermal expansion, in-plane and out-of-plane compressibility, and specific heat. Additional insight into the meaning of our results for bilayer graphene is obtained from a comparison with data obtained from PIMD simulations for monolayer graphene and graphite. They are also analyzed in view of experimental data for graphite. Zero-point and thermal effects on the in-plane and "real" area of bilayer graphene are studied. The thermal expansion coefficient αxy of the in-plane area is negative at low temperatures and positive for T≳800K. The minimum αxy is -6.6×10-6K-1 at T≈220K. Both in-plane (χxy) and out-of-plane (χz) compressibilities of graphene bilayers are found to increase for rising temperature, and turn out to be lower than that corresponding to monolayer graphene and higher than those found for graphite. At 300 K, we find for the bilayer χxy=9.5×10-2Å2/eV and χz=2.97×10-2GPa-1. Results for the specific heat obtained from the simulations are compared with those given by a harmonic approximation for the vibrational modes. This approach is noticeably accurate at temperatures lower than 200 K.
publishDate 2020
dc.date.none.fl_str_mv 2020
2020
2020
2020
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/216555
url http://hdl.handle.net/10261/216555
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
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info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2015-64222-C2
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-096955-B-C44
http://dx.doi.org/10.1103/PhysRevB.101.035405
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
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