A promising nanoporous AlxGa(1-x)N nanosheet based on octagraphene

Detalhes bibliográficos
Autor(a) principal: Fabris, Guilherme S.L.
Data de Publicação: 2021
Outros Autores: Paskocimas, Carlos A., Sambrano, Julio R. [UNESP], 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.matlet.2020.128916
http://hdl.handle.net/11449/205459
Resumo: A new class of 2D inorganic materials named octa-AlxGa(1-x)N (x=0,0.25,0.5,0.75and1) with the octa-graphene architecture is theoretically investigated by Density Functional Theory simulations. It was found that the energy band gap increased with the introduction of Al atoms. The calculated Young modulus is within the range (46.02 N/m ⩽Y2D⩽53.66 N/m) and Poisson's ratio within (0.733⩽ν⩽0.783), while frequency calculations reveal that these structures are dynamically stable. Energetic barriers for Li, Na and K diffusion were also studied and were found values lower than those calculated for octa-graphene in a previous work.
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spelling A promising nanoporous AlxGa(1-x)N nanosheet based on octagraphene2D-MaterialsDensity Functional TheoryElectronic StructureGaNHackeliteOcta-grapheneRamanA new class of 2D inorganic materials named octa-AlxGa(1-x)N (x=0,0.25,0.5,0.75and1) with the octa-graphene architecture is theoretically investigated by Density Functional Theory simulations. It was found that the energy band gap increased with the introduction of Al atoms. The calculated Young modulus is within the range (46.02 N/m ⩽Y2D⩽53.66 N/m) and Poisson's ratio within (0.733⩽ν⩽0.783), while frequency calculations reveal that these structures are dynamically stable. Energetic barriers for Li, Na and K diffusion were also studied and were found values lower than those calculated for octa-graphene in a previous work.Materials Science and Engineering Postgraduate Program Department of Materials Engineering Federal University of Rio Grande do NorteModeling and Molecular Simulation Group São Paulo State UniversitySao Paulo State University – UNESP Physics DepartmentModeling and Molecular Simulation Group São Paulo State UniversitySao Paulo State University – UNESP Physics DepartmentFederal University of Rio Grande do NorteUniversidade Estadual Paulista (Unesp)Fabris, Guilherme S.L.Paskocimas, Carlos A.Sambrano, Julio R. [UNESP]Paupitz, Ricardo [UNESP]2021-06-25T10:15:41Z2021-06-25T10:15:41Z2021-02-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1016/j.matlet.2020.128916Materials Letters, v. 284.1873-49790167-577Xhttp://hdl.handle.net/11449/20545910.1016/j.matlet.2020.1289162-s2.0-85095914547Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengMaterials Lettersinfo:eu-repo/semantics/openAccess2021-10-23T14:33:47Zoai:repositorio.unesp.br:11449/205459Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T16:17:39.148273Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv A promising nanoporous AlxGa(1-x)N nanosheet based on octagraphene
title A promising nanoporous AlxGa(1-x)N nanosheet based on octagraphene
spellingShingle A promising nanoporous AlxGa(1-x)N nanosheet based on octagraphene
Fabris, Guilherme S.L.
2D-Materials
Density Functional Theory
Electronic Structure
GaN
Hackelite
Octa-graphene
Raman
title_short A promising nanoporous AlxGa(1-x)N nanosheet based on octagraphene
title_full A promising nanoporous AlxGa(1-x)N nanosheet based on octagraphene
title_fullStr A promising nanoporous AlxGa(1-x)N nanosheet based on octagraphene
title_full_unstemmed A promising nanoporous AlxGa(1-x)N nanosheet based on octagraphene
title_sort A promising nanoporous AlxGa(1-x)N nanosheet based on octagraphene
author Fabris, Guilherme S.L.
author_facet Fabris, Guilherme S.L.
Paskocimas, Carlos A.
Sambrano, Julio R. [UNESP]
Paupitz, Ricardo [UNESP]
author_role author
author2 Paskocimas, Carlos A.
Sambrano, Julio R. [UNESP]
Paupitz, Ricardo [UNESP]
author2_role author
author
author
dc.contributor.none.fl_str_mv Federal University of Rio Grande do Norte
Universidade Estadual Paulista (Unesp)
dc.contributor.author.fl_str_mv Fabris, Guilherme S.L.
Paskocimas, Carlos A.
Sambrano, Julio R. [UNESP]
Paupitz, Ricardo [UNESP]
dc.subject.por.fl_str_mv 2D-Materials
Density Functional Theory
Electronic Structure
GaN
Hackelite
Octa-graphene
Raman
topic 2D-Materials
Density Functional Theory
Electronic Structure
GaN
Hackelite
Octa-graphene
Raman
description A new class of 2D inorganic materials named octa-AlxGa(1-x)N (x=0,0.25,0.5,0.75and1) with the octa-graphene architecture is theoretically investigated by Density Functional Theory simulations. It was found that the energy band gap increased with the introduction of Al atoms. The calculated Young modulus is within the range (46.02 N/m ⩽Y2D⩽53.66 N/m) and Poisson's ratio within (0.733⩽ν⩽0.783), while frequency calculations reveal that these structures are dynamically stable. Energetic barriers for Li, Na and K diffusion were also studied and were found values lower than those calculated for octa-graphene in a previous work.
publishDate 2021
dc.date.none.fl_str_mv 2021-06-25T10:15:41Z
2021-06-25T10:15:41Z
2021-02-01
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.matlet.2020.128916
Materials Letters, v. 284.
1873-4979
0167-577X
http://hdl.handle.net/11449/205459
10.1016/j.matlet.2020.128916
2-s2.0-85095914547
url http://dx.doi.org/10.1016/j.matlet.2020.128916
http://hdl.handle.net/11449/205459
identifier_str_mv Materials Letters, v. 284.
1873-4979
0167-577X
10.1016/j.matlet.2020.128916
2-s2.0-85095914547
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Materials Letters
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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