A promising nanoporous AlxGað1xÞN nanosheet based on octagraphene

Detalhes bibliográficos
Autor(a) principal: Paskocimas, Carlos Alberto
Data de Publicação: 2021
Outros Autores: Fabris, Guilherme S.L., Sambrano, Julio Ricardo, Paupitz, Ricardo
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRN
Texto Completo: https://repositorio.ufrn.br/handle/123456789/31982
Resumo: A new class of 2D inorganic materials named octa-AlxGað1xÞN (x 1⁄4 0; 0:25; 0:5; 0:75 and 1) 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 6 Y2D 653.66 N/m) and Poisson’s ratio within (0:733 6 m 6 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 octagraphene in a previous work
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spelling Paskocimas, Carlos AlbertoFabris, Guilherme S.L.Sambrano, Julio RicardoPaupitz, Ricardo2021-03-23T21:36:47Z2021-03-23T21:36:47Z2021-02-01FABRIS, Guilherme S.L.; PASKOCIMAS, Carlos A.; SAMBRANO, Julio R.; PAUPITZ, Ricardo. A promising nanoporous AlxGa(1-x)N nanosheet based on octagraphene. Materials Letters, [S.L.], v. 284, p. 128916-128916, fev. 2021. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0167577X20316232?via%3Dihub. Acesso em: 03 dez. 2020. http://dx.doi.org/10.1016/j.matlet.2020.128916.0167-577Xhttps://repositorio.ufrn.br/handle/123456789/3198210.1016/j.matlet.2020.128916ElsevierOcta-grapheneDensity Functional Theory2D-MaterialsElectronic StructureGaNRamanHackeliteA promising nanoporous AlxGað1xÞN nanosheet based on octagrapheneinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleA new class of 2D inorganic materials named octa-AlxGað1xÞN (x 1⁄4 0; 0:25; 0:5; 0:75 and 1) 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 6 Y2D 653.66 N/m) and Poisson’s ratio within (0:733 6 m 6 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 octagraphene in a previous workengreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNinfo:eu-repo/semantics/openAccessCC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8914https://repositorio.ufrn.br/bitstream/123456789/31982/2/license_rdf4d2950bda3d176f570a9f8b328dfbbefMD52LICENSElicense.txtlicense.txttext/plain; charset=utf-81484https://repositorio.ufrn.br/bitstream/123456789/31982/3/license.txte9597aa2854d128fd968be5edc8a28d9MD53TEXTPromisingNanoporous_PASKOCIMAS_2021.pdf.txtPromisingNanoporous_PASKOCIMAS_2021.pdf.txtExtracted texttext/plain14635https://repositorio.ufrn.br/bitstream/123456789/31982/4/PromisingNanoporous_PASKOCIMAS_2021.pdf.txtfc207d6e32b1a6d61b37fcffc99c317eMD54THUMBNAILPromisingNanoporous_PASKOCIMAS_2021.pdf.jpgPromisingNanoporous_PASKOCIMAS_2021.pdf.jpgGenerated Thumbnailimage/jpeg1706https://repositorio.ufrn.br/bitstream/123456789/31982/5/PromisingNanoporous_PASKOCIMAS_2021.pdf.jpg70979c6e3764f2d5828e6252f6b667a6MD55123456789/319822023-02-09 16:51:39.656oai:https://repositorio.ufrn.br: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Repositório de PublicaçõesPUBhttp://repositorio.ufrn.br/oai/opendoar:2023-02-09T19:51:39Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false
dc.title.pt_BR.fl_str_mv A promising nanoporous AlxGað1xÞN nanosheet based on octagraphene
title A promising nanoporous AlxGað1xÞN nanosheet based on octagraphene
spellingShingle A promising nanoporous AlxGað1xÞN nanosheet based on octagraphene
Paskocimas, Carlos Alberto
Octa-graphene
Density Functional Theory
2D-Materials
Electronic Structure
GaN
Raman
Hackelite
title_short A promising nanoporous AlxGað1xÞN nanosheet based on octagraphene
title_full A promising nanoporous AlxGað1xÞN nanosheet based on octagraphene
title_fullStr A promising nanoporous AlxGað1xÞN nanosheet based on octagraphene
title_full_unstemmed A promising nanoporous AlxGað1xÞN nanosheet based on octagraphene
title_sort A promising nanoporous AlxGað1xÞN nanosheet based on octagraphene
author Paskocimas, Carlos Alberto
author_facet Paskocimas, Carlos Alberto
Fabris, Guilherme S.L.
Sambrano, Julio Ricardo
Paupitz, Ricardo
author_role author
author2 Fabris, Guilherme S.L.
Sambrano, Julio Ricardo
Paupitz, Ricardo
author2_role author
author
author
dc.contributor.author.fl_str_mv Paskocimas, Carlos Alberto
Fabris, Guilherme S.L.
Sambrano, Julio Ricardo
Paupitz, Ricardo
dc.subject.por.fl_str_mv Octa-graphene
Density Functional Theory
2D-Materials
Electronic Structure
GaN
Raman
Hackelite
topic Octa-graphene
Density Functional Theory
2D-Materials
Electronic Structure
GaN
Raman
Hackelite
description A new class of 2D inorganic materials named octa-AlxGað1xÞN (x 1⁄4 0; 0:25; 0:5; 0:75 and 1) 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 6 Y2D 653.66 N/m) and Poisson’s ratio within (0:733 6 m 6 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 octagraphene in a previous work
publishDate 2021
dc.date.accessioned.fl_str_mv 2021-03-23T21:36:47Z
dc.date.available.fl_str_mv 2021-03-23T21:36:47Z
dc.date.issued.fl_str_mv 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.citation.fl_str_mv FABRIS, Guilherme S.L.; PASKOCIMAS, Carlos A.; SAMBRANO, Julio R.; PAUPITZ, Ricardo. A promising nanoporous AlxGa(1-x)N nanosheet based on octagraphene. Materials Letters, [S.L.], v. 284, p. 128916-128916, fev. 2021. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0167577X20316232?via%3Dihub. Acesso em: 03 dez. 2020. http://dx.doi.org/10.1016/j.matlet.2020.128916.
dc.identifier.uri.fl_str_mv https://repositorio.ufrn.br/handle/123456789/31982
dc.identifier.issn.none.fl_str_mv 0167-577X
dc.identifier.doi.none.fl_str_mv 10.1016/j.matlet.2020.128916
identifier_str_mv FABRIS, Guilherme S.L.; PASKOCIMAS, Carlos A.; SAMBRANO, Julio R.; PAUPITZ, Ricardo. A promising nanoporous AlxGa(1-x)N nanosheet based on octagraphene. Materials Letters, [S.L.], v. 284, p. 128916-128916, fev. 2021. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0167577X20316232?via%3Dihub. Acesso em: 03 dez. 2020. http://dx.doi.org/10.1016/j.matlet.2020.128916.
0167-577X
10.1016/j.matlet.2020.128916
url https://repositorio.ufrn.br/handle/123456789/31982
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFRN
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