Ultralow thermal conductivity via weak interactions in PbSe/PbTe monolayer heterostructure for thermoelectric design

In this study, we systematically investigate the thermal and electronic transport properties of a two-dimensional (2D) PbSe/PbTe monolayer heterostructure by combining first-principles calculations, Boltzmann transport theory, and machine learning methods. The heterostructure exhibits a unique honey...

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Detalles Bibliográficos
Autores: Tan, Ruihao, Zhang, Kaiwang, Fang, Yue-Wen
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2025
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:dnet:digitalcsic_::ead425f99332f786d0fbc42d7593a38e
Acceso en línea:http://hdl.handle.net/10261/427356
Access Level:acceso abierto
Palabra clave:Thermoelectric material
First-principles calculations
Lattice thermal conductivity
Four-phonon scattering
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spelling Ultralow thermal conductivity via weak interactions in PbSe/PbTe monolayer heterostructure for thermoelectric designTan, RuihaoZhang, KaiwangFang, Yue-WenThermoelectric materialFirst-principles calculationsLattice thermal conductivityFour-phonon scatteringIn this study, we systematically investigate the thermal and electronic transport properties of a two-dimensional (2D) PbSe/PbTe monolayer heterostructure by combining first-principles calculations, Boltzmann transport theory, and machine learning methods. The heterostructure exhibits a unique honeycomb-like corrugated and asymmetric configuration, which significantly enhances phonon scattering. Moreover, the relatively weak interatomic interactions in PbSe/PbTe lead to the formation of antibonding states, resulting in strong anharmonicity and ultimately yielding ultralow lattice thermal conductivity (L). In the four-phonon scattering model, the (L) values along the x and y directions are as low as 0.37 and 0.31 W · m−1 · K−1, respectively. Contrary to the conventional view that long mean free path acoustic phonons dominate heat transport, we find that optical phonons contribute approximately 59 % of the in this heterostructure due to their larger group velocities than the acoustic phonons. Further analysis of thermoelectric performance shows that at a high temperature of 800 K, the heterostructure achieves an exceptional dimensionless figure of merit (ZT) of 5.3 along the y direction, indicating outstanding thermoelectric conversion efficiency. These findings not only provide theoretical insights into the transport mechanisms of PbSe/PbTe monolayer heterostructure but also offer a practical design strategy for developing high-performance 2D layered thermoelectric materials.Fang, Y. W. acknowledges the support from the Spanish National Research Council (CSIC).Peer reviewedOAE PublishingConsejo Superior de Investigaciones Científicas (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202620262025info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10261/427356reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)InglésTan, Ruihao; Zhang, Kaiwang; Fang, Yue-Wen; 2025; Supplementary Materials: Ultralow thermal conductivity via weak interactions in PbSe/PbTe monolayer heterostructure for thermoelectric design [Dataset]; OAE Publishing; https://doi.org/10.20517/jmi.2025.62https://doi.org/10.20517/jmi.2025.62Síinfo:eu-repo/semantics/openAccessoai:dnet:digitalcsic_::ead425f99332f786d0fbc42d7593a38e2026-05-22T06:33:51Z
dc.title.none.fl_str_mv Ultralow thermal conductivity via weak interactions in PbSe/PbTe monolayer heterostructure for thermoelectric design
title Ultralow thermal conductivity via weak interactions in PbSe/PbTe monolayer heterostructure for thermoelectric design
spellingShingle Ultralow thermal conductivity via weak interactions in PbSe/PbTe monolayer heterostructure for thermoelectric design
Tan, Ruihao
Thermoelectric material
First-principles calculations
Lattice thermal conductivity
Four-phonon scattering
title_short Ultralow thermal conductivity via weak interactions in PbSe/PbTe monolayer heterostructure for thermoelectric design
title_full Ultralow thermal conductivity via weak interactions in PbSe/PbTe monolayer heterostructure for thermoelectric design
title_fullStr Ultralow thermal conductivity via weak interactions in PbSe/PbTe monolayer heterostructure for thermoelectric design
title_full_unstemmed Ultralow thermal conductivity via weak interactions in PbSe/PbTe monolayer heterostructure for thermoelectric design
title_sort Ultralow thermal conductivity via weak interactions in PbSe/PbTe monolayer heterostructure for thermoelectric design
dc.creator.none.fl_str_mv Tan, Ruihao
Zhang, Kaiwang
Fang, Yue-Wen
author Tan, Ruihao
author_facet Tan, Ruihao
Zhang, Kaiwang
Fang, Yue-Wen
author_role author
author2 Zhang, Kaiwang
Fang, Yue-Wen
author2_role author
author
dc.contributor.none.fl_str_mv Consejo Superior de Investigaciones Científicas (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Thermoelectric material
First-principles calculations
Lattice thermal conductivity
Four-phonon scattering
topic Thermoelectric material
First-principles calculations
Lattice thermal conductivity
Four-phonon scattering
description In this study, we systematically investigate the thermal and electronic transport properties of a two-dimensional (2D) PbSe/PbTe monolayer heterostructure by combining first-principles calculations, Boltzmann transport theory, and machine learning methods. The heterostructure exhibits a unique honeycomb-like corrugated and asymmetric configuration, which significantly enhances phonon scattering. Moreover, the relatively weak interatomic interactions in PbSe/PbTe lead to the formation of antibonding states, resulting in strong anharmonicity and ultimately yielding ultralow lattice thermal conductivity (L). In the four-phonon scattering model, the (L) values along the x and y directions are as low as 0.37 and 0.31 W · m−1 · K−1, respectively. Contrary to the conventional view that long mean free path acoustic phonons dominate heat transport, we find that optical phonons contribute approximately 59 % of the in this heterostructure due to their larger group velocities than the acoustic phonons. Further analysis of thermoelectric performance shows that at a high temperature of 800 K, the heterostructure achieves an exceptional dimensionless figure of merit (ZT) of 5.3 along the y direction, indicating outstanding thermoelectric conversion efficiency. These findings not only provide theoretical insights into the transport mechanisms of PbSe/PbTe monolayer heterostructure but also offer a practical design strategy for developing high-performance 2D layered thermoelectric materials.
publishDate 2025
dc.date.none.fl_str_mv 2025
2026
2026
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/427356
url http://hdl.handle.net/10261/427356
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Tan, Ruihao; Zhang, Kaiwang; Fang, Yue-Wen; 2025; Supplementary Materials: Ultralow thermal conductivity via weak interactions in PbSe/PbTe monolayer heterostructure for thermoelectric design [Dataset]; OAE Publishing; https://doi.org/10.20517/jmi.2025.62
https://doi.org/10.20517/jmi.2025.62
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv OAE Publishing
publisher.none.fl_str_mv OAE Publishing
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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