Janus ScYCBr2 MXene as a Promising Thermoelectric Material

Finding green energy resources that contribute to the battle against global warming and the pollution of our planet is an urgent challenge. Thermoelectric electricity production is a clean and efficient method of producing energy; consequently, scientists are currently researching and creating therm...

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Autores: Ould-Mohamed, Mounir, Ouahrani, Tarik, Boufatah, Reda M., Morales García, Ángel, Franco, Ruth, Badawi, Michael, Errandonea, Daniel
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2024
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/222136
Acceso en línea:https://hdl.handle.net/2445/222136
Access Level:acceso abierto
Palabra clave:Superconductivitat a altes temperatures
MXens
Termoelectricitat
High temperature superconductivity
MXenes
Thermoelectricity
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spelling Janus ScYCBr2 MXene as a Promising Thermoelectric MaterialOuld-Mohamed, MounirOuahrani, TarikBoufatah, Reda M.Morales García, ÁngelFranco, RuthBadawi, MichaelErrandonea, DanielSuperconductivitat a altes temperaturesMXensTermoelectricitatHigh temperature superconductivityMXenesThermoelectricityFinding green energy resources that contribute to the battle against global warming and the pollution of our planet is an urgent challenge. Thermoelectric electricity production is a clean and efficient method of producing energy; consequently, scientists are currently researching and creating thermoelectric materials to increase the efficiency of thermoelectric electricity production and expand the potential of the thermoelectric effect for clean energy production. This work focuses on a comprehensive study of the thermoelectric properties of two-dimensional ScYCBr2. We report here a computational analysis of this Janus-like MXene, which is predicted to exhibit outstanding thermoelectric properties. The study uses density-functional theory to provide evidence of the important role played by symmetry breaking to promote low-thermal transport by favoring certain phonon scattering channels. Compared to its symmetric parent compounds, the asymmetric Janus-type ScYCBr2 displays additional phonon scattering channels reducing the thermal conductivity. An exhaustive investigation of the dynamical stability for both zero-temperature and high-temperature conditions was also performed to support the stability of ScYCBr2. Our analysis shows that thanks to its asymmetric structure, the ScYCBr2 MXene has thermoelectric properties that largely surpass those of its parent symmetric counterpart Sc2CBr2, being a material with a remarkable thermoelectric high figure of merit. Another advantage of ScYCBr2 is its high carrier mobility. This work not only demonstrates that this material is a promising thermoelectric material but also shows that ScYCBr2 can operate efficiently at high temperatures up to 1200 K.American Chemical Society2025202520242025info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersion14 p.application/pdfhttps://hdl.handle.net/2445/222136Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésReproducció del document publicat a: https://doi.org/10.1021/acsaem.4c01221ACS Applied Energy Materials, 2024, vol. 7, num.15, p. 6598-6611https://doi.org/10.1021/acsaem.4c01221cc-by (c) Ould-Mohamed et al., 2024http://creativecommons.org/licenses/by/3.0/es/info:eu-repo/semantics/openAccessoai:recercat.cat:2445/2221362026-05-29T05:05:01Z
dc.title.none.fl_str_mv Janus ScYCBr2 MXene as a Promising Thermoelectric Material
title Janus ScYCBr2 MXene as a Promising Thermoelectric Material
spellingShingle Janus ScYCBr2 MXene as a Promising Thermoelectric Material
Ould-Mohamed, Mounir
Superconductivitat a altes temperatures
MXens
Termoelectricitat
High temperature superconductivity
MXenes
Thermoelectricity
title_short Janus ScYCBr2 MXene as a Promising Thermoelectric Material
title_full Janus ScYCBr2 MXene as a Promising Thermoelectric Material
title_fullStr Janus ScYCBr2 MXene as a Promising Thermoelectric Material
title_full_unstemmed Janus ScYCBr2 MXene as a Promising Thermoelectric Material
title_sort Janus ScYCBr2 MXene as a Promising Thermoelectric Material
dc.creator.none.fl_str_mv Ould-Mohamed, Mounir
Ouahrani, Tarik
Boufatah, Reda M.
Morales García, Ángel
Franco, Ruth
Badawi, Michael
Errandonea, Daniel
author Ould-Mohamed, Mounir
author_facet Ould-Mohamed, Mounir
Ouahrani, Tarik
Boufatah, Reda M.
Morales García, Ángel
Franco, Ruth
Badawi, Michael
Errandonea, Daniel
author_role author
author2 Ouahrani, Tarik
Boufatah, Reda M.
Morales García, Ángel
Franco, Ruth
Badawi, Michael
Errandonea, Daniel
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Superconductivitat a altes temperatures
MXens
Termoelectricitat
High temperature superconductivity
MXenes
Thermoelectricity
topic Superconductivitat a altes temperatures
MXens
Termoelectricitat
High temperature superconductivity
MXenes
Thermoelectricity
description Finding green energy resources that contribute to the battle against global warming and the pollution of our planet is an urgent challenge. Thermoelectric electricity production is a clean and efficient method of producing energy; consequently, scientists are currently researching and creating thermoelectric materials to increase the efficiency of thermoelectric electricity production and expand the potential of the thermoelectric effect for clean energy production. This work focuses on a comprehensive study of the thermoelectric properties of two-dimensional ScYCBr2. We report here a computational analysis of this Janus-like MXene, which is predicted to exhibit outstanding thermoelectric properties. The study uses density-functional theory to provide evidence of the important role played by symmetry breaking to promote low-thermal transport by favoring certain phonon scattering channels. Compared to its symmetric parent compounds, the asymmetric Janus-type ScYCBr2 displays additional phonon scattering channels reducing the thermal conductivity. An exhaustive investigation of the dynamical stability for both zero-temperature and high-temperature conditions was also performed to support the stability of ScYCBr2. Our analysis shows that thanks to its asymmetric structure, the ScYCBr2 MXene has thermoelectric properties that largely surpass those of its parent symmetric counterpart Sc2CBr2, being a material with a remarkable thermoelectric high figure of merit. Another advantage of ScYCBr2 is its high carrier mobility. This work not only demonstrates that this material is a promising thermoelectric material but also shows that ScYCBr2 can operate efficiently at high temperatures up to 1200 K.
publishDate 2024
dc.date.none.fl_str_mv 2024
2025
2025
2025
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/222136
url https://hdl.handle.net/2445/222136
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció del document publicat a: https://doi.org/10.1021/acsaem.4c01221
ACS Applied Energy Materials, 2024, vol. 7, num.15, p. 6598-6611
https://doi.org/10.1021/acsaem.4c01221
dc.rights.none.fl_str_mv cc-by (c) Ould-Mohamed et al., 2024
http://creativecommons.org/licenses/by/3.0/es/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by (c) Ould-Mohamed et al., 2024
http://creativecommons.org/licenses/by/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 14 p.
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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