Porous graphene and graphenylene nanotubes: Electronic structure and strain effects
Autor(a) principal: | |
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Data de Publicação: | 2017 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.commatsci.2017.09.009 http://hdl.handle.net/11449/170115 |
Resumo: | The unusual and unique mechanical and electronic properties of nanostructured carbon materials make them useful in the construction of nanodevices. We investigate a new class of structures, called porous nanotubes, which are constructed from two recently synthesized two-dimensional materials, namely the porous graphene (PG) and the two-dimensional carbon allotrope known as graphenylene, also known as Biphenylene Carbon (BPC). We investigate this class of quasi-one-dimensional materials using the density functional tight-binding (DFTB) method to optimize geometries and to calculate electronic structure features of these systems. For each type of porous nanotube, calculations were performed on tubes with several diameters and chiralities. Our results show that the PG nanotubes have a wide band-gap, ∼3.3eV, and the graphenylene nanotubes have a semiconductor behavior with a band gap around 0.7 eV. They also show that as the diameter of a PG nanotube increases the band-gap decreases, while for the graphenylene nanotube the band gap increases. In both cases, the observed gap variation with increasing diameter is towards the value found for the respective two-dimensional membrane. Calculations on axially strained porous nanotubes show a decrease on the band gap of ∼10% for some chiralities of the PG nanotube and an increase for the graphenylene nanotubes gap that can become as high as 100%. These results are in contrast with the expected behavior for carbon nanotubes, which show a linear dependence between gap opening and applied strain under similar conditions. |
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Porous graphene and graphenylene nanotubes: Electronic structure and strain effectsCarbon nanotubesGraphenylenePorous graphenePorous nanotubesSimulationStrain effectsThe unusual and unique mechanical and electronic properties of nanostructured carbon materials make them useful in the construction of nanodevices. We investigate a new class of structures, called porous nanotubes, which are constructed from two recently synthesized two-dimensional materials, namely the porous graphene (PG) and the two-dimensional carbon allotrope known as graphenylene, also known as Biphenylene Carbon (BPC). We investigate this class of quasi-one-dimensional materials using the density functional tight-binding (DFTB) method to optimize geometries and to calculate electronic structure features of these systems. For each type of porous nanotube, calculations were performed on tubes with several diameters and chiralities. Our results show that the PG nanotubes have a wide band-gap, ∼3.3eV, and the graphenylene nanotubes have a semiconductor behavior with a band gap around 0.7 eV. They also show that as the diameter of a PG nanotube increases the band-gap decreases, while for the graphenylene nanotube the band gap increases. In both cases, the observed gap variation with increasing diameter is towards the value found for the respective two-dimensional membrane. Calculations on axially strained porous nanotubes show a decrease on the band gap of ∼10% for some chiralities of the PG nanotube and an increase for the graphenylene nanotubes gap that can become as high as 100%. These results are in contrast with the expected behavior for carbon nanotubes, which show a linear dependence between gap opening and applied strain under similar conditions.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)São Paulo State University (UNESP) Institute of Geosciences and Exact SciencesResearch Corporation of the University of Hawaii‘iGrupo de Modelagem e Simulação Molecular – DM São Paulo State University – UNESP, Caixa Postal 473, Bauru – São PauloSão Paulo State University (UNESP) Institute of Geosciences and Exact SciencesGrupo de Modelagem e Simulação Molecular – DM São Paulo State University – UNESP, Caixa Postal 473, Bauru – São PauloFAPESP: 2014/15521-9CNPq: 308298/2014-4Universidade Estadual Paulista (Unesp)Research Corporation of the University of Hawaii‘iFabris, Guilherme S.L. [UNESP]Junkermeier, Chad E.Paupitz, Ricardo [UNESP]2018-12-11T16:49:20Z2018-12-11T16:49:20Z2017-12-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article344-355application/pdfhttp://dx.doi.org/10.1016/j.commatsci.2017.09.009Computational Materials Science, v. 140, p. 344-355.0927-0256http://hdl.handle.net/11449/17011510.1016/j.commatsci.2017.09.0092-s2.0-85029364299Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengComputational Materials Science1,766info:eu-repo/semantics/openAccess2024-01-02T06:23:58Zoai:repositorio.unesp.br:11449/170115Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T21:58:00.345894Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Porous graphene and graphenylene nanotubes: Electronic structure and strain effects |
title |
Porous graphene and graphenylene nanotubes: Electronic structure and strain effects |
spellingShingle |
Porous graphene and graphenylene nanotubes: Electronic structure and strain effects Fabris, Guilherme S.L. [UNESP] Carbon nanotubes Graphenylene Porous graphene Porous nanotubes Simulation Strain effects |
title_short |
Porous graphene and graphenylene nanotubes: Electronic structure and strain effects |
title_full |
Porous graphene and graphenylene nanotubes: Electronic structure and strain effects |
title_fullStr |
Porous graphene and graphenylene nanotubes: Electronic structure and strain effects |
title_full_unstemmed |
Porous graphene and graphenylene nanotubes: Electronic structure and strain effects |
title_sort |
Porous graphene and graphenylene nanotubes: Electronic structure and strain effects |
author |
Fabris, Guilherme S.L. [UNESP] |
author_facet |
Fabris, Guilherme S.L. [UNESP] Junkermeier, Chad E. Paupitz, Ricardo [UNESP] |
author_role |
author |
author2 |
Junkermeier, Chad E. Paupitz, Ricardo [UNESP] |
author2_role |
author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (Unesp) Research Corporation of the University of Hawaii‘i |
dc.contributor.author.fl_str_mv |
Fabris, Guilherme S.L. [UNESP] Junkermeier, Chad E. Paupitz, Ricardo [UNESP] |
dc.subject.por.fl_str_mv |
Carbon nanotubes Graphenylene Porous graphene Porous nanotubes Simulation Strain effects |
topic |
Carbon nanotubes Graphenylene Porous graphene Porous nanotubes Simulation Strain effects |
description |
The unusual and unique mechanical and electronic properties of nanostructured carbon materials make them useful in the construction of nanodevices. We investigate a new class of structures, called porous nanotubes, which are constructed from two recently synthesized two-dimensional materials, namely the porous graphene (PG) and the two-dimensional carbon allotrope known as graphenylene, also known as Biphenylene Carbon (BPC). We investigate this class of quasi-one-dimensional materials using the density functional tight-binding (DFTB) method to optimize geometries and to calculate electronic structure features of these systems. For each type of porous nanotube, calculations were performed on tubes with several diameters and chiralities. Our results show that the PG nanotubes have a wide band-gap, ∼3.3eV, and the graphenylene nanotubes have a semiconductor behavior with a band gap around 0.7 eV. They also show that as the diameter of a PG nanotube increases the band-gap decreases, while for the graphenylene nanotube the band gap increases. In both cases, the observed gap variation with increasing diameter is towards the value found for the respective two-dimensional membrane. Calculations on axially strained porous nanotubes show a decrease on the band gap of ∼10% for some chiralities of the PG nanotube and an increase for the graphenylene nanotubes gap that can become as high as 100%. These results are in contrast with the expected behavior for carbon nanotubes, which show a linear dependence between gap opening and applied strain under similar conditions. |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017-12-01 2018-12-11T16:49:20Z 2018-12-11T16:49:20Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1016/j.commatsci.2017.09.009 Computational Materials Science, v. 140, p. 344-355. 0927-0256 http://hdl.handle.net/11449/170115 10.1016/j.commatsci.2017.09.009 2-s2.0-85029364299 |
url |
http://dx.doi.org/10.1016/j.commatsci.2017.09.009 http://hdl.handle.net/11449/170115 |
identifier_str_mv |
Computational Materials Science, v. 140, p. 344-355. 0927-0256 10.1016/j.commatsci.2017.09.009 2-s2.0-85029364299 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Computational Materials Science 1,766 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
344-355 application/pdf |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1808129378823962624 |