Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes

Detalhes bibliográficos
Autor(a) principal: Batista, Gabriel H. [UNESP]
Data de Publicação: 2023
Outros Autores: Psofogiannakis, George, Junkermeier, Chad E., Paupitz, Ricardo [UNESP]
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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spelling 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:29462023-07-29T13:47:40Repositório 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
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