Tight-binding approach to penta-graphene

We introduce an effective tight-binding model to discuss penta-graphene and present an analytical solution. This model only involves the π-orbitals of the sp2-hybridized carbon atoms and reproduces the two highest valence bands. By introducing energy-dependent hopping elements, originating from the...

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Detalles Bibliográficos
Autores: Stauber, T., Beltrán Fínez, Juan Ignacio, Schliemann, J.
Tipo de recurso: artículo
Fecha de publicación:2016
País:España
Institución:Universidad Complutense de Madrid (UCM)
Repositorio:Docta Complutense
Idioma:inglés
OAI Identifier:oai:docta.ucm.es:20.500.14352/24425
Acceso en línea:https://hdl.handle.net/20.500.14352/24425
Access Level:acceso abierto
Palabra clave:537
Initio molecular-dynamics
Carbon
Scattering
Graphite
Model.
Electricidad
Electrónica (Física)
2202.03 Electricidad
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oai_identifier_str oai:docta.ucm.es:20.500.14352/24425
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spelling Tight-binding approach to penta-grapheneStauber, T.Beltrán Fínez, Juan IgnacioSchliemann, J.537Initio molecular-dynamicsCarbonScatteringGraphiteModel.ElectricidadElectrónica (Física)2202.03 ElectricidadWe introduce an effective tight-binding model to discuss penta-graphene and present an analytical solution. This model only involves the π-orbitals of the sp2-hybridized carbon atoms and reproduces the two highest valence bands. By introducing energy-dependent hopping elements, originating from the elimination of the sp3-hybridized carbon atoms, also the two lowest conduction bands can be well approximated - but only after the inclusion of a Hubbard onsite interaction as well as of assisted hopping terms. The eigenfunctions can be approximated analytically for the effective model without energy-dependent hopping elements and the optical absorption is discussed. We find large isotropic absorption ranging from 7.5% up to 24% for transitions at the Γ-point.Nature publishing groupUniversidad Complutense de Madrid20162016-03-0420162016-03-04journal articlehttp://purl.org/coar/resource_type/c_6501info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/20.500.14352/24425reponame:Docta Complutenseinstname:Universidad Complutense de Madrid (UCM)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Atribución 3.0 Españahttps://creativecommons.org/licenses/by/3.0/es/info:eu-repo/semantics/openAccessoai:docta.ucm.es:20.500.14352/244252026-06-02T12:44:21Z
dc.title.none.fl_str_mv Tight-binding approach to penta-graphene
title Tight-binding approach to penta-graphene
spellingShingle Tight-binding approach to penta-graphene
Stauber, T.
537
Initio molecular-dynamics
Carbon
Scattering
Graphite
Model.
Electricidad
Electrónica (Física)
2202.03 Electricidad
title_short Tight-binding approach to penta-graphene
title_full Tight-binding approach to penta-graphene
title_fullStr Tight-binding approach to penta-graphene
title_full_unstemmed Tight-binding approach to penta-graphene
title_sort Tight-binding approach to penta-graphene
dc.creator.none.fl_str_mv Stauber, T.
Beltrán Fínez, Juan Ignacio
Schliemann, J.
author Stauber, T.
author_facet Stauber, T.
Beltrán Fínez, Juan Ignacio
Schliemann, J.
author_role author
author2 Beltrán Fínez, Juan Ignacio
Schliemann, J.
author2_role author
author
dc.contributor.none.fl_str_mv Universidad Complutense de Madrid
dc.subject.none.fl_str_mv 537
Initio molecular-dynamics
Carbon
Scattering
Graphite
Model.
Electricidad
Electrónica (Física)
2202.03 Electricidad
topic 537
Initio molecular-dynamics
Carbon
Scattering
Graphite
Model.
Electricidad
Electrónica (Física)
2202.03 Electricidad
description We introduce an effective tight-binding model to discuss penta-graphene and present an analytical solution. This model only involves the π-orbitals of the sp2-hybridized carbon atoms and reproduces the two highest valence bands. By introducing energy-dependent hopping elements, originating from the elimination of the sp3-hybridized carbon atoms, also the two lowest conduction bands can be well approximated - but only after the inclusion of a Hubbard onsite interaction as well as of assisted hopping terms. The eigenfunctions can be approximated analytically for the effective model without energy-dependent hopping elements and the optical absorption is discussed. We find large isotropic absorption ranging from 7.5% up to 24% for transitions at the Γ-point.
publishDate 2016
dc.date.none.fl_str_mv 2016
2016-03-04
2016
2016-03-04
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/20.500.14352/24425
url https://hdl.handle.net/20.500.14352/24425
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Atribución 3.0 España
https://creativecommons.org/licenses/by/3.0/es/
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
Atribución 3.0 España
https://creativecommons.org/licenses/by/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Nature publishing group
publisher.none.fl_str_mv Nature publishing group
dc.source.none.fl_str_mv reponame:Docta Complutense
instname:Universidad Complutense de Madrid (UCM)
instname_str Universidad Complutense de Madrid (UCM)
reponame_str Docta Complutense
collection Docta Complutense
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300724

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