Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.3390/nano12234343 http://hdl.handle.net/11449/246445 |
Resumo: | Ternary BNC nanotubes were modeled and characterized through a periodic density functional theory approach with the aim of investigating the influence on the structural, electronic, mechanical, and transport properties of the quantity and pattern of doping. The main energy band gap is easily tunable as a function of the BN percentage, the mechanical stability is generally preserved, and an interesting piezoelectric character emerges in the BNC structures. Moreover, C@(BN)1−xCx double-wall presents promising values of the thermoelectric coefficients due to the combined lowering of the thermal conductivity and increase of charge carriers. Computed results are in qualitative agreement with the little experimental evidence and therefore can provide insights on an atomic scale of the real samples and direct the synthesis towards increasingly performing hybrid nanomaterials. |
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Repositório Institucional da UNESP |
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Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric MaterialsBN dopingDFTmultiwall nanotubesthermoelectricsTernary BNC nanotubes were modeled and characterized through a periodic density functional theory approach with the aim of investigating the influence on the structural, electronic, mechanical, and transport properties of the quantity and pattern of doping. The main energy band gap is easily tunable as a function of the BN percentage, the mechanical stability is generally preserved, and an interesting piezoelectric character emerges in the BNC structures. Moreover, C@(BN)1−xCx double-wall presents promising values of the thermoelectric coefficients due to the combined lowering of the thermal conductivity and increase of charge carriers. Computed results are in qualitative agreement with the little experimental evidence and therefore can provide insights on an atomic scale of the real samples and direct the synthesis towards increasingly performing hybrid nanomaterials.Theoretical Group of Chemistry Chemistry Department Torino UniversityModeling and Molecular Simulations Group São Paulo State University UNESP, SPModeling and Molecular Simulations Group São Paulo State University UNESP, SPTorino UniversityUniversidade Estadual Paulista (UNESP)Marana, Naiara L.Sambrano, Julio R. [UNESP]Casassa, Silvia2023-07-29T12:41:07Z2023-07-29T12:41:07Z2022-12-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.3390/nano12234343Nanomaterials, v. 12, n. 23, 2022.2079-4991http://hdl.handle.net/11449/24644510.3390/nano122343432-s2.0-85143665835Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengNanomaterialsinfo:eu-repo/semantics/openAccess2023-07-29T12:41:07Zoai:repositorio.unesp.br:11449/246445Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T23:59:01.168460Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials |
title |
Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials |
spellingShingle |
Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials Marana, Naiara L. BN doping DFT multiwall nanotubes thermoelectrics |
title_short |
Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials |
title_full |
Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials |
title_fullStr |
Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials |
title_full_unstemmed |
Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials |
title_sort |
Modeling of BN-Doped Carbon Nanotube as High-Performance Thermoelectric Materials |
author |
Marana, Naiara L. |
author_facet |
Marana, Naiara L. Sambrano, Julio R. [UNESP] Casassa, Silvia |
author_role |
author |
author2 |
Sambrano, Julio R. [UNESP] Casassa, Silvia |
author2_role |
author author |
dc.contributor.none.fl_str_mv |
Torino University Universidade Estadual Paulista (UNESP) |
dc.contributor.author.fl_str_mv |
Marana, Naiara L. Sambrano, Julio R. [UNESP] Casassa, Silvia |
dc.subject.por.fl_str_mv |
BN doping DFT multiwall nanotubes thermoelectrics |
topic |
BN doping DFT multiwall nanotubes thermoelectrics |
description |
Ternary BNC nanotubes were modeled and characterized through a periodic density functional theory approach with the aim of investigating the influence on the structural, electronic, mechanical, and transport properties of the quantity and pattern of doping. The main energy band gap is easily tunable as a function of the BN percentage, the mechanical stability is generally preserved, and an interesting piezoelectric character emerges in the BNC structures. Moreover, C@(BN)1−xCx double-wall presents promising values of the thermoelectric coefficients due to the combined lowering of the thermal conductivity and increase of charge carriers. Computed results are in qualitative agreement with the little experimental evidence and therefore can provide insights on an atomic scale of the real samples and direct the synthesis towards increasingly performing hybrid nanomaterials. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-12-01 2023-07-29T12:41:07Z 2023-07-29T12:41:07Z |
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/10.3390/nano12234343 Nanomaterials, v. 12, n. 23, 2022. 2079-4991 http://hdl.handle.net/11449/246445 10.3390/nano12234343 2-s2.0-85143665835 |
url |
http://dx.doi.org/10.3390/nano12234343 http://hdl.handle.net/11449/246445 |
identifier_str_mv |
Nanomaterials, v. 12, n. 23, 2022. 2079-4991 10.3390/nano12234343 2-s2.0-85143665835 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Nanomaterials |
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_ |
1808129569336590336 |