Strain-induced novel properties of alloy nitride nanotubes
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.commatsci.2020.109589 http://hdl.handle.net/11449/198508 |
Resumo: | Nanotubes have become the focus of interest in recent years because of their unique properties that make them natural candidates for many devices. The junction of two different nanotubes can form alloys imparting new properties or enhance existing properties associated with one or both starting materials. The present study aims to investigate the properties of aluminum and gallium nitride (AlN and GaN, respectively) single- and double-walled nanotubes and double-walled alloy nanotubes (Al0.5Ga0.5N and Ga0.5Al0.5N) by using the density functional theory (DFT). It is observed that the emission of single-walled nanotubes (SWNT) changes from deep-UV to the blue region of the electromagnetic spectrum for double-walled GaN nanotubes (DWGaN). For the alloy nanotubes, the emission occurs at UVA and UVB regions for Al0.5Ga0.5N and Ga0.5Al0.5N, respectively. Also, the impact of the applied mechanical strain is investigated for all nanotubes. It is observed that with tensile strain, the band gap energy decreases while the piezoelectricity increases. Of all the zigzag nanotubes investigated, SWAlN, DWAlN, and the Al0.5Ga0.5N alloy nanotube exhibit larger piezoelectric constants. The analysis of electron density revels that the alloy nanotubes can be used to fabricate a selective dual gas sensor and that the functionalization, using an interface or by the application of strain, can be used to modulate the properties of materials. |
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Strain-induced novel properties of alloy nitride nanotubesAlloy nanotubeDFTFunctionalizationNitride nanotubesPiezoelectricityStrainNanotubes have become the focus of interest in recent years because of their unique properties that make them natural candidates for many devices. The junction of two different nanotubes can form alloys imparting new properties or enhance existing properties associated with one or both starting materials. The present study aims to investigate the properties of aluminum and gallium nitride (AlN and GaN, respectively) single- and double-walled nanotubes and double-walled alloy nanotubes (Al0.5Ga0.5N and Ga0.5Al0.5N) by using the density functional theory (DFT). It is observed that the emission of single-walled nanotubes (SWNT) changes from deep-UV to the blue region of the electromagnetic spectrum for double-walled GaN nanotubes (DWGaN). For the alloy nanotubes, the emission occurs at UVA and UVB regions for Al0.5Ga0.5N and Ga0.5Al0.5N, respectively. Also, the impact of the applied mechanical strain is investigated for all nanotubes. It is observed that with tensile strain, the band gap energy decreases while the piezoelectricity increases. Of all the zigzag nanotubes investigated, SWAlN, DWAlN, and the Al0.5Ga0.5N alloy nanotube exhibit larger piezoelectric constants. The analysis of electron density revels that the alloy nanotubes can be used to fabricate a selective dual gas sensor and that the functionalization, using an interface or by the application of strain, can be used to modulate the properties of materials.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Modeling and Molecular Simulation Group – CDMF São Paulo State University UNESPCDMF LIEC Federal University of São Carlos, P.O. Box 676Modeling and Molecular Simulation Group – CDMF São Paulo State University UNESPFAPESP: 2013/07296-2FAPESP: 2016/25500-4FAPESP: 2019/08928-9CAPES: 8881.068492/2014-01Universidade Estadual Paulista (Unesp)Universidade Federal de São Carlos (UFSCar)Marana, Naiara L. [UNESP]Pinhal, Giovanne B. [UNESP]Laranjeira, José A.S. [UNESP]Buzolin, Prescila G.C. [UNESP]Longo, ElsonSambrano, Julio R. [UNESP]2020-12-12T01:14:45Z2020-12-12T01:14:45Z2020-05-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1016/j.commatsci.2020.109589Computational Materials Science, v. 177.0927-0256http://hdl.handle.net/11449/19850810.1016/j.commatsci.2020.1095892-s2.0-85079317293Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengComputational Materials Scienceinfo:eu-repo/semantics/openAccess2021-10-22T13:21:46Zoai:repositorio.unesp.br:11449/198508Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T20:55:02.890786Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Strain-induced novel properties of alloy nitride nanotubes |
title |
Strain-induced novel properties of alloy nitride nanotubes |
spellingShingle |
Strain-induced novel properties of alloy nitride nanotubes Marana, Naiara L. [UNESP] Alloy nanotube DFT Functionalization Nitride nanotubes Piezoelectricity Strain |
title_short |
Strain-induced novel properties of alloy nitride nanotubes |
title_full |
Strain-induced novel properties of alloy nitride nanotubes |
title_fullStr |
Strain-induced novel properties of alloy nitride nanotubes |
title_full_unstemmed |
Strain-induced novel properties of alloy nitride nanotubes |
title_sort |
Strain-induced novel properties of alloy nitride nanotubes |
author |
Marana, Naiara L. [UNESP] |
author_facet |
Marana, Naiara L. [UNESP] Pinhal, Giovanne B. [UNESP] Laranjeira, José A.S. [UNESP] Buzolin, Prescila G.C. [UNESP] Longo, Elson Sambrano, Julio R. [UNESP] |
author_role |
author |
author2 |
Pinhal, Giovanne B. [UNESP] Laranjeira, José A.S. [UNESP] Buzolin, Prescila G.C. [UNESP] Longo, Elson Sambrano, Julio R. [UNESP] |
author2_role |
author author author author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (Unesp) Universidade Federal de São Carlos (UFSCar) |
dc.contributor.author.fl_str_mv |
Marana, Naiara L. [UNESP] Pinhal, Giovanne B. [UNESP] Laranjeira, José A.S. [UNESP] Buzolin, Prescila G.C. [UNESP] Longo, Elson Sambrano, Julio R. [UNESP] |
dc.subject.por.fl_str_mv |
Alloy nanotube DFT Functionalization Nitride nanotubes Piezoelectricity Strain |
topic |
Alloy nanotube DFT Functionalization Nitride nanotubes Piezoelectricity Strain |
description |
Nanotubes have become the focus of interest in recent years because of their unique properties that make them natural candidates for many devices. The junction of two different nanotubes can form alloys imparting new properties or enhance existing properties associated with one or both starting materials. The present study aims to investigate the properties of aluminum and gallium nitride (AlN and GaN, respectively) single- and double-walled nanotubes and double-walled alloy nanotubes (Al0.5Ga0.5N and Ga0.5Al0.5N) by using the density functional theory (DFT). It is observed that the emission of single-walled nanotubes (SWNT) changes from deep-UV to the blue region of the electromagnetic spectrum for double-walled GaN nanotubes (DWGaN). For the alloy nanotubes, the emission occurs at UVA and UVB regions for Al0.5Ga0.5N and Ga0.5Al0.5N, respectively. Also, the impact of the applied mechanical strain is investigated for all nanotubes. It is observed that with tensile strain, the band gap energy decreases while the piezoelectricity increases. Of all the zigzag nanotubes investigated, SWAlN, DWAlN, and the Al0.5Ga0.5N alloy nanotube exhibit larger piezoelectric constants. The analysis of electron density revels that the alloy nanotubes can be used to fabricate a selective dual gas sensor and that the functionalization, using an interface or by the application of strain, can be used to modulate the properties of materials. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-12-12T01:14:45Z 2020-12-12T01:14:45Z 2020-05-01 |
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.commatsci.2020.109589 Computational Materials Science, v. 177. 0927-0256 http://hdl.handle.net/11449/198508 10.1016/j.commatsci.2020.109589 2-s2.0-85079317293 |
url |
http://dx.doi.org/10.1016/j.commatsci.2020.109589 http://hdl.handle.net/11449/198508 |
identifier_str_mv |
Computational Materials Science, v. 177. 0927-0256 10.1016/j.commatsci.2020.109589 2-s2.0-85079317293 |
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 |
|
_version_ |
1808129262745550848 |