A promising nanoporous AlxGa(1-x)N nanosheet based on octagraphene
Autor(a) principal: | |
---|---|
Data de Publicação: | 2021 |
Outros Autores: | , , |
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. |
id |
UNSP_5c2f9a7a7cccb1cedb9b9c6e6e6889d0 |
---|---|
oai_identifier_str |
oai:repositorio.unesp.br:11449/205459 |
network_acronym_str |
UNSP |
network_name_str |
Repositório Institucional da UNESP |
repository_id_str |
2946 |
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 |
|
_version_ |
1808128629635284992 |