Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes
Autor(a) principal: | |
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Data de Publicação: | 2023 |
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.2023.112103 http://hdl.handle.net/11449/248573 |
Resumo: | A new class of two-dimensional carbon-based materials, N-carbophenes, is studied using tight binding density functional theory. The present study addresses the influence of strain on band gap opening for N-Carbophenes where 3 ≤ N ≤ 9. We found that both uniaxial and biaxial strains can lead to significant changes in the electronic structure of N-carbophenes. One unexpected effect was the existence of a maximum value for the band gaps for strains in the range 13%≤ɛ≤15% and that increasing ɛ above that range can cause a reduction in the band gap. The origin of the band gap openings is due to the stretching of C–C bonds in the N-carbophene 4-member rings. |
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Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes2-dimensional materialsCarbopheneCovalent organic frameworkGraphenylenePhenylenePorous materialsA new class of two-dimensional carbon-based materials, N-carbophenes, is studied using tight binding density functional theory. The present study addresses the influence of strain on band gap opening for N-Carbophenes where 3 ≤ N ≤ 9. We found that both uniaxial and biaxial strains can lead to significant changes in the electronic structure of N-carbophenes. One unexpected effect was the existence of a maximum value for the band gaps for strains in the range 13%≤ɛ≤15% and that increasing ɛ above that range can cause a reduction in the band gap. The origin of the band gap openings is due to the stretching of C–C bonds in the N-carbophene 4-member rings.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Centro Nacional de Processamento de Alto Desempenho em São PauloFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)National Science FoundationPhysics Department IGCE São Paulo State University UNESP, SPDepartment of Chemical and Biological Engineering University of OttawaMaterials Computation Laboratory University of Hawai‘i Maui CollegeDepartment of Physics and Astronomy University of Hawai‘i at MānoaPhysics Department IGCE São Paulo State University UNESP, SPFAPESP: #2018/03961-5FAPESP: #2021/14977-2CNPq: #315008/2020-2CNPq: #437034/2018-6National Science Foundation: 2113011Universidade Estadual Paulista (UNESP)University of OttawaUniversity of Hawai‘i Maui CollegeUniversity of Hawai‘i at MānoaBatista, Gabriel H. [UNESP]Psofogiannakis, GeorgeJunkermeier, Chad E.Paupitz, Ricardo [UNESP]2023-07-29T13:47:40Z2023-07-29T13:47:40Z2023-04-05info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1016/j.commatsci.2023.112103Computational Materials Science, v. 222.0927-0256http://hdl.handle.net/11449/24857310.1016/j.commatsci.2023.1121032-s2.0-85150933218Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengComputational Materials Scienceinfo:eu-repo/semantics/openAccess2023-07-29T13:47:40Zoai:repositorio.unesp.br:11449/248573Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T15:58:47.049249Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes |
title |
Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes |
spellingShingle |
Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes Batista, Gabriel H. [UNESP] 2-dimensional materials Carbophene Covalent organic framework Graphenylene Phenylene Porous materials |
title_short |
Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes |
title_full |
Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes |
title_fullStr |
Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes |
title_full_unstemmed |
Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes |
title_sort |
Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes |
author |
Batista, Gabriel H. [UNESP] |
author_facet |
Batista, Gabriel H. [UNESP] Psofogiannakis, George Junkermeier, Chad E. Paupitz, Ricardo [UNESP] |
author_role |
author |
author2 |
Psofogiannakis, George Junkermeier, Chad E. Paupitz, Ricardo [UNESP] |
author2_role |
author author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (UNESP) University of Ottawa University of Hawai‘i Maui College University of Hawai‘i at Mānoa |
dc.contributor.author.fl_str_mv |
Batista, Gabriel H. [UNESP] Psofogiannakis, George Junkermeier, Chad E. Paupitz, Ricardo [UNESP] |
dc.subject.por.fl_str_mv |
2-dimensional materials Carbophene Covalent organic framework Graphenylene Phenylene Porous materials |
topic |
2-dimensional materials Carbophene Covalent organic framework Graphenylene Phenylene Porous materials |
description |
A new class of two-dimensional carbon-based materials, N-carbophenes, is studied using tight binding density functional theory. The present study addresses the influence of strain on band gap opening for N-Carbophenes where 3 ≤ N ≤ 9. We found that both uniaxial and biaxial strains can lead to significant changes in the electronic structure of N-carbophenes. One unexpected effect was the existence of a maximum value for the band gaps for strains in the range 13%≤ɛ≤15% and that increasing ɛ above that range can cause a reduction in the band gap. The origin of the band gap openings is due to the stretching of C–C bonds in the N-carbophene 4-member rings. |
publishDate |
2023 |
dc.date.none.fl_str_mv |
2023-07-29T13:47:40Z 2023-07-29T13:47:40Z 2023-04-05 |
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.2023.112103 Computational Materials Science, v. 222. 0927-0256 http://hdl.handle.net/11449/248573 10.1016/j.commatsci.2023.112103 2-s2.0-85150933218 |
url |
http://dx.doi.org/10.1016/j.commatsci.2023.112103 http://hdl.handle.net/11449/248573 |
identifier_str_mv |
Computational Materials Science, v. 222. 0927-0256 10.1016/j.commatsci.2023.112103 2-s2.0-85150933218 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Computational Materials Science |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
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_ |
1808128222492098560 |