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

Página do item simplificado
dc.contributor.authorBatista, Gabriel H. [UNESP]
dc.contributor.authorPsofogiannakis, George
dc.contributor.authorJunkermeier, Chad E.
dc.contributor.authorPaupitz, Ricardo [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.contributor.institutionUniversity of Ottawa
dc.contributor.institutionUniversity of Hawai‘i Maui College
dc.contributor.institutionUniversity of Hawai‘i at Mānoa
dc.date.accessioned2023-07-29T13:47:40Z
dc.date.available2023-07-29T13:47:40Z
dc.date.issued2023-04-05
dc.description.abstractA 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.en
dc.description.affiliationPhysics Department IGCE São Paulo State University UNESP, SP
dc.description.affiliationDepartment of Chemical and Biological Engineering University of Ottawa
dc.description.affiliationMaterials Computation Laboratory University of Hawai‘i Maui College
dc.description.affiliationDepartment of Physics and Astronomy University of Hawai‘i at Mānoa
dc.description.affiliationUnespPhysics Department IGCE São Paulo State University UNESP, SP
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.description.sponsorshipCentro Nacional de Processamento de Alto Desempenho em São Paulo
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipNational Science Foundation
dc.description.sponsorshipIdFAPESP: #2018/03961-5
dc.description.sponsorshipIdFAPESP: #2021/14977-2
dc.description.sponsorshipIdCNPq: #315008/2020-2
dc.description.sponsorshipIdCNPq: #437034/2018-6
dc.description.sponsorshipIdNational Science Foundation: 2113011
dc.identifierhttp://dx.doi.org/10.1016/j.commatsci.2023.112103
dc.identifier.citationComputational Materials Science, v. 222.
dc.identifier.doi10.1016/j.commatsci.2023.112103
dc.identifier.issn0927-0256
dc.identifier.scopus2-s2.0-85150933218
dc.identifier.urihttp://hdl.handle.net/11449/248573
dc.language.isoeng
dc.relation.ispartofComputational Materials Science
dc.sourceScopus
dc.subject2-dimensional materials
dc.subjectCarbophene
dc.subjectCovalent organic framework
dc.subjectGraphenylene
dc.subjectPhenylene
dc.subjectPorous materials
dc.titleMechanical properties and deformation-driven band gap tuning on [N]-Carbophenesen
dc.typeArtigo
unesp.author.orcid0000-0002-6162-4293[1]
unesp.author.orcid0000-0001-6449-5354 0000-0001-6449-5354[3]
unesp.author.orcid0000-0003-1254-6353[4]

Arquivos

Coleções

Artigos - Física - IGCE