Polarity effects in unsupported polar nanoribbons

Autores
Güller, Francisco; Llois, Ana Maria; Goniakowski, J.; Noguera, C.
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We analyze the characteristics of polarity in unsupported nanoribbons with zigzag edges, by a combination of analytic models, semiempirical Hartree-Fock simulations, and first-principles approach. We consider two materials with widely different ionic-covalent character, MgO and MoS2, and two polarity healing mechanisms: the so-called electronic compensation in ribbons with pristine edges, and ionic compensation in ribbons with an adequately chosen density of missing edge ions. The general expression of compensating charges, the edge metallization and spin polarization in the electronic mechanism, and the efficiency of the ionic mechanism are similar to those known in thin films and at polar surfaces. Differences, however, exist and are related to the low dimensionality, the atomic structure, and the strong undercoordination of edge atoms in nanoribbons. Polarity signatures are specified and a discussion of the possible origins of metallic edge states in these low dimensional objects is provided.
Fil: Güller, Francisco. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Goniakowski, J.. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Centre National de la Recherche Scientifique; Francia. Universite de Paris VI; Francia
Fil: Noguera, C.. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Centre National de la Recherche Scientifique; Francia. Universite de Paris VI; Francia
Materia
Unsupported Nanoribbons
Polarity effects
Zigzag edges
Polarity signatures
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:11336/85963
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/85963
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Polarity effects in unsupported polar nanoribbonsGüller, FranciscoLlois, Ana MariaGoniakowski, J.Noguera, C.Unsupported NanoribbonsPolarity effectsZigzag edgesPolarity signatureshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We analyze the characteristics of polarity in unsupported nanoribbons with zigzag edges, by a combination of analytic models, semiempirical Hartree-Fock simulations, and first-principles approach. We consider two materials with widely different ionic-covalent character, MgO and MoS2, and two polarity healing mechanisms: the so-called electronic compensation in ribbons with pristine edges, and ionic compensation in ribbons with an adequately chosen density of missing edge ions. The general expression of compensating charges, the edge metallization and spin polarization in the electronic mechanism, and the efficiency of the ionic mechanism are similar to those known in thin films and at polar surfaces. Differences, however, exist and are related to the low dimensionality, the atomic structure, and the strong undercoordination of edge atoms in nanoribbons. Polarity signatures are specified and a discussion of the possible origins of metallic edge states in these low dimensional objects is provided.Fil: Güller, Francisco. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Laboratorio Internacional Franco-Argentino en Nanociencias; ArgentinaFil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Goniakowski, J.. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Centre National de la Recherche Scientifique; Francia. Universite de Paris VI; FranciaFil: Noguera, C.. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Centre National de la Recherche Scientifique; Francia. Universite de Paris VI; FranciaAmerican Physical Society2013-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/85963Güller, Francisco; Llois, Ana Maria; Goniakowski, J.; Noguera, C.; Polarity effects in unsupported polar nanoribbons; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 87; 20; 5-2013; 2054231-205423121098-0121CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.205423info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.87.205423info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:56:56Zoai:ri.conicet.gov.ar:11336/85963instacron: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:34982025-09-29 09:56:56.317CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Polarity effects in unsupported polar nanoribbons
title Polarity effects in unsupported polar nanoribbons
spellingShingle Polarity effects in unsupported polar nanoribbons
Güller, Francisco
Unsupported Nanoribbons
Polarity effects
Zigzag edges
Polarity signatures
title_short Polarity effects in unsupported polar nanoribbons
title_full Polarity effects in unsupported polar nanoribbons
title_fullStr Polarity effects in unsupported polar nanoribbons
title_full_unstemmed Polarity effects in unsupported polar nanoribbons
title_sort Polarity effects in unsupported polar nanoribbons
dc.creator.none.fl_str_mv Güller, Francisco
Llois, Ana Maria
Goniakowski, J.
Noguera, C.
author Güller, Francisco
author_facet Güller, Francisco
Llois, Ana Maria
Goniakowski, J.
Noguera, C.
author_role author
author2 Llois, Ana Maria
Goniakowski, J.
Noguera, C.
author2_role author
author
author
dc.subject.none.fl_str_mv Unsupported Nanoribbons
Polarity effects
Zigzag edges
Polarity signatures
topic Unsupported Nanoribbons
Polarity effects
Zigzag edges
Polarity signatures
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We analyze the characteristics of polarity in unsupported nanoribbons with zigzag edges, by a combination of analytic models, semiempirical Hartree-Fock simulations, and first-principles approach. We consider two materials with widely different ionic-covalent character, MgO and MoS2, and two polarity healing mechanisms: the so-called electronic compensation in ribbons with pristine edges, and ionic compensation in ribbons with an adequately chosen density of missing edge ions. The general expression of compensating charges, the edge metallization and spin polarization in the electronic mechanism, and the efficiency of the ionic mechanism are similar to those known in thin films and at polar surfaces. Differences, however, exist and are related to the low dimensionality, the atomic structure, and the strong undercoordination of edge atoms in nanoribbons. Polarity signatures are specified and a discussion of the possible origins of metallic edge states in these low dimensional objects is provided.
Fil: Güller, Francisco. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Goniakowski, J.. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Centre National de la Recherche Scientifique; Francia. Universite de Paris VI; Francia
Fil: Noguera, C.. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Centre National de la Recherche Scientifique; Francia. Universite de Paris VI; Francia
description We analyze the characteristics of polarity in unsupported nanoribbons with zigzag edges, by a combination of analytic models, semiempirical Hartree-Fock simulations, and first-principles approach. We consider two materials with widely different ionic-covalent character, MgO and MoS2, and two polarity healing mechanisms: the so-called electronic compensation in ribbons with pristine edges, and ionic compensation in ribbons with an adequately chosen density of missing edge ions. The general expression of compensating charges, the edge metallization and spin polarization in the electronic mechanism, and the efficiency of the ionic mechanism are similar to those known in thin films and at polar surfaces. Differences, however, exist and are related to the low dimensionality, the atomic structure, and the strong undercoordination of edge atoms in nanoribbons. Polarity signatures are specified and a discussion of the possible origins of metallic edge states in these low dimensional objects is provided.
publishDate 2013
dc.date.none.fl_str_mv 2013-05
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/11336/85963
Güller, Francisco; Llois, Ana Maria; Goniakowski, J.; Noguera, C.; Polarity effects in unsupported polar nanoribbons; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 87; 20; 5-2013; 2054231-20542312
1098-0121
CONICET Digital
CONICET
url http://hdl.handle.net/11336/85963
identifier_str_mv Güller, Francisco; Llois, Ana Maria; Goniakowski, J.; Noguera, C.; Polarity effects in unsupported polar nanoribbons; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 87; 20; 5-2013; 2054231-20542312
1098-0121
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.205423
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.87.205423
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
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 13.070432

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