Dislocations in stacking and commensurate-incommensurate phase transition in bilayer graphene and hexagonal boron nitride

Dislocations corresponding to a change of stacking in two-dimensional hexagonal bilayers, graphene and boron nitride, and associated with boundaries between commensurate domains are investigated using the two-chain Frenkel-Kontorova model on top of ab initio calculations. Structural transformations...

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Autores: Lebedeva, Irina, Lebedev, Alexander V., Popov, Andrey M., Knizhnik, Andrey A.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2016
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/244527
Acceso en línea:http://hdl.handle.net/10261/244527
Access Level:acceso abierto
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spelling Dislocations in stacking and commensurate-incommensurate phase transition in bilayer graphene and hexagonal boron nitrideLebedeva, IrinaLebedev, Alexander V.Popov, Andrey M.Knizhnik, Andrey A.Dislocations corresponding to a change of stacking in two-dimensional hexagonal bilayers, graphene and boron nitride, and associated with boundaries between commensurate domains are investigated using the two-chain Frenkel-Kontorova model on top of ab initio calculations. Structural transformations of bilayers in which the bottom layer is stretched and the upper one is left to relax freely are considered for gradually increased elongation of the bottom layer. Formation energies of dislocations, dislocation width, and orientation of the boundary between commensurate domains are analyzed depending on the magnitude and direction of elongation. The second-order phase transition from the commensurate phase to the incommensurate one with multiple dislocations is predicted to take place at some critical elongation. The order parameter for this transition corresponds to the density of dislocations, which grows continuously upon increasing the elongation of the bottom layer above the critical value. In graphene and metastable boron nitride with the layers aligned in the same direction, where elementary dislocations are partial, this transition, however, is preceded by formation of the first dislocation at the elongation smaller than the critical one. The phase diagrams including this intermediate state are plotted in coordinates of the magnitude and direction of elongation of the bottom layer.The authors also acknowledge the Russian Foundation of Basic Research (Grant No. 14-02-00739-a) and computational time on the Supercomputing Center of Lomonosov Moscow State University and the Multipurpose Computing Complex NRC “Kurchatov Institute.” I.L. acknowledges the financial support from Grupos Consolidados UPV/EHU del Gobierno Vasco (Grant No. IT578-13) and H2020-NMP-2014 project “MOSTOPHOS” (Project No. 646259).Peer reviewedAmerican Physical SocietyRussian Foundation for Basic ResearchLomonosov Moscow State UniversityUniversidad del País VascoEusko JaurlaritzaEuropean CommissionConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202120212016info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/244527reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/EC/H2020/646259https://doi.org/10.1103/PhysRevB.93.235414Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2445272026-05-22T06:33:51Z
dc.title.none.fl_str_mv Dislocations in stacking and commensurate-incommensurate phase transition in bilayer graphene and hexagonal boron nitride
title Dislocations in stacking and commensurate-incommensurate phase transition in bilayer graphene and hexagonal boron nitride
spellingShingle Dislocations in stacking and commensurate-incommensurate phase transition in bilayer graphene and hexagonal boron nitride
Lebedeva, Irina
title_short Dislocations in stacking and commensurate-incommensurate phase transition in bilayer graphene and hexagonal boron nitride
title_full Dislocations in stacking and commensurate-incommensurate phase transition in bilayer graphene and hexagonal boron nitride
title_fullStr Dislocations in stacking and commensurate-incommensurate phase transition in bilayer graphene and hexagonal boron nitride
title_full_unstemmed Dislocations in stacking and commensurate-incommensurate phase transition in bilayer graphene and hexagonal boron nitride
title_sort Dislocations in stacking and commensurate-incommensurate phase transition in bilayer graphene and hexagonal boron nitride
dc.creator.none.fl_str_mv Lebedeva, Irina
Lebedev, Alexander V.
Popov, Andrey M.
Knizhnik, Andrey A.
author Lebedeva, Irina
author_facet Lebedeva, Irina
Lebedev, Alexander V.
Popov, Andrey M.
Knizhnik, Andrey A.
author_role author
author2 Lebedev, Alexander V.
Popov, Andrey M.
Knizhnik, Andrey A.
author2_role author
author
author
dc.contributor.none.fl_str_mv Russian Foundation for Basic Research
Lomonosov Moscow State University
Universidad del País Vasco
Eusko Jaurlaritza
European Commission
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
description Dislocations corresponding to a change of stacking in two-dimensional hexagonal bilayers, graphene and boron nitride, and associated with boundaries between commensurate domains are investigated using the two-chain Frenkel-Kontorova model on top of ab initio calculations. Structural transformations of bilayers in which the bottom layer is stretched and the upper one is left to relax freely are considered for gradually increased elongation of the bottom layer. Formation energies of dislocations, dislocation width, and orientation of the boundary between commensurate domains are analyzed depending on the magnitude and direction of elongation. The second-order phase transition from the commensurate phase to the incommensurate one with multiple dislocations is predicted to take place at some critical elongation. The order parameter for this transition corresponds to the density of dislocations, which grows continuously upon increasing the elongation of the bottom layer above the critical value. In graphene and metastable boron nitride with the layers aligned in the same direction, where elementary dislocations are partial, this transition, however, is preceded by formation of the first dislocation at the elongation smaller than the critical one. The phase diagrams including this intermediate state are plotted in coordinates of the magnitude and direction of elongation of the bottom layer.
publishDate 2016
dc.date.none.fl_str_mv 2016
2021
2021
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/10261/244527
url http://hdl.handle.net/10261/244527
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/EC/H2020/646259
https://doi.org/10.1103/PhysRevB.93.235414
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)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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