Piezoelectricity induced by gaseous molecules adsorbed on ZnO nanotubes

Detalhes bibliográficos
Autor(a) principal: Marana, Naiara L. [UNESP]
Data de Publicação: 2022
Outros Autores: Casassa, Silvia, Sambrano, Julio R. [UNESP]
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1016/j.mseb.2022.115729
http://hdl.handle.net/11449/239998
Resumo: DFT simulations were used to investigate the piezoelectric response and changes of ZnO armchair and zigzag nanotubes induced by the adsorption of CO, CO2, and CH4 molecules. It is well known that piezoelectricity can change due to structural deformations that alter the polarizability. This effect can be used to create a gas sensor in which the signal is associated with changes in piezoelectricity intensity caused by adsorption-induced structural deformation. In the case of armchair nanotubes, piezoelectricity appears with the first adsorbed molecule and decreases as molecule concentration increases, reaching a value that is maintained even after the nanotube symmetry is restored. The zigzag's piezoelectricity grows as the concentration of gas molecules increases. In all cases, ZnO nanotubes turn out to be an efficient piezoelectric gas sensor, able to operate at low concentrations due to their high sensibility.
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spelling Piezoelectricity induced by gaseous molecules adsorbed on ZnO nanotubesDFTGas sensorNanotubePiezoelectricityToxic gasesZnODFT simulations were used to investigate the piezoelectric response and changes of ZnO armchair and zigzag nanotubes induced by the adsorption of CO, CO2, and CH4 molecules. It is well known that piezoelectricity can change due to structural deformations that alter the polarizability. This effect can be used to create a gas sensor in which the signal is associated with changes in piezoelectricity intensity caused by adsorption-induced structural deformation. In the case of armchair nanotubes, piezoelectricity appears with the first adsorbed molecule and decreases as molecule concentration increases, reaching a value that is maintained even after the nanotube symmetry is restored. The zigzag's piezoelectricity grows as the concentration of gas molecules increases. In all cases, ZnO nanotubes turn out to be an efficient piezoelectric gas sensor, able to operate at low concentrations due to their high sensibility.Health CanadaModeling and Molecular Simulations Group São Paulo State University UNESP, SPTheoretical Group of Chemistry Chemistry Department Torino UniversityModeling and Molecular Simulations Group São Paulo State University UNESP, SPUniversidade Estadual Paulista (UNESP)Torino UniversityMarana, Naiara L. [UNESP]Casassa, SilviaSambrano, Julio R. [UNESP]2023-03-01T19:57:03Z2023-03-01T19:57:03Z2022-07-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1016/j.mseb.2022.115729Materials Science and Engineering B: Solid-State Materials for Advanced Technology, v. 281.0921-5107http://hdl.handle.net/11449/23999810.1016/j.mseb.2022.1157292-s2.0-85129470908Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengMaterials Science and Engineering B: Solid-State Materials for Advanced Technologyinfo:eu-repo/semantics/openAccess2023-03-01T19:57:03Zoai:repositorio.unesp.br:11449/239998Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T22:17:33.470342Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Piezoelectricity induced by gaseous molecules adsorbed on ZnO nanotubes
title Piezoelectricity induced by gaseous molecules adsorbed on ZnO nanotubes
spellingShingle Piezoelectricity induced by gaseous molecules adsorbed on ZnO nanotubes
Marana, Naiara L. [UNESP]
DFT
Gas sensor
Nanotube
Piezoelectricity
Toxic gases
ZnO
title_short Piezoelectricity induced by gaseous molecules adsorbed on ZnO nanotubes
title_full Piezoelectricity induced by gaseous molecules adsorbed on ZnO nanotubes
title_fullStr Piezoelectricity induced by gaseous molecules adsorbed on ZnO nanotubes
title_full_unstemmed Piezoelectricity induced by gaseous molecules adsorbed on ZnO nanotubes
title_sort Piezoelectricity induced by gaseous molecules adsorbed on ZnO nanotubes
author Marana, Naiara L. [UNESP]
author_facet Marana, Naiara L. [UNESP]
Casassa, Silvia
Sambrano, Julio R. [UNESP]
author_role author
author2 Casassa, Silvia
Sambrano, Julio R. [UNESP]
author2_role author
author
dc.contributor.none.fl_str_mv Universidade Estadual Paulista (UNESP)
Torino University
dc.contributor.author.fl_str_mv Marana, Naiara L. [UNESP]
Casassa, Silvia
Sambrano, Julio R. [UNESP]
dc.subject.por.fl_str_mv DFT
Gas sensor
Nanotube
Piezoelectricity
Toxic gases
ZnO
topic DFT
Gas sensor
Nanotube
Piezoelectricity
Toxic gases
ZnO
description DFT simulations were used to investigate the piezoelectric response and changes of ZnO armchair and zigzag nanotubes induced by the adsorption of CO, CO2, and CH4 molecules. It is well known that piezoelectricity can change due to structural deformations that alter the polarizability. This effect can be used to create a gas sensor in which the signal is associated with changes in piezoelectricity intensity caused by adsorption-induced structural deformation. In the case of armchair nanotubes, piezoelectricity appears with the first adsorbed molecule and decreases as molecule concentration increases, reaching a value that is maintained even after the nanotube symmetry is restored. The zigzag's piezoelectricity grows as the concentration of gas molecules increases. In all cases, ZnO nanotubes turn out to be an efficient piezoelectric gas sensor, able to operate at low concentrations due to their high sensibility.
publishDate 2022
dc.date.none.fl_str_mv 2022-07-01
2023-03-01T19:57:03Z
2023-03-01T19:57:03Z
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.mseb.2022.115729
Materials Science and Engineering B: Solid-State Materials for Advanced Technology, v. 281.
0921-5107
http://hdl.handle.net/11449/239998
10.1016/j.mseb.2022.115729
2-s2.0-85129470908
url http://dx.doi.org/10.1016/j.mseb.2022.115729
http://hdl.handle.net/11449/239998
identifier_str_mv Materials Science and Engineering B: Solid-State Materials for Advanced Technology, v. 281.
0921-5107
10.1016/j.mseb.2022.115729
2-s2.0-85129470908
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Materials Science and Engineering B: Solid-State Materials for Advanced Technology
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_ 1808129414540558336

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