Phonon transport across GaAs/Ge heterojunctions by nonequilibrium molecular dynamics

Interfaces are ubiquitous in modern electronics and assessing their properties is crucial when it comes to device reliability. Here, we present nonequilibrium molecular dynamics calculations of heat transport across GaAs/Ge heterojunctions. We compute the thermal boundary resistance, considering dif...

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Bibliographic Details
Authors: Albrigi, Tommaso, Rurali, Riccardo
Format: article
Status:Published version
Publication Date:2024
Country:España
Institution:Consejo Superior de Investigaciones Científicas (CSIC)
Repository:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/361133
Online Access:http://hdl.handle.net/10261/361133
https://api.elsevier.com/content/abstract/scopus_id/85186755834
Access Level:Open access
Keyword:Molecular dynamics
Thermal conductivity
Phonons
Heterostructures
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spelling Phonon transport across GaAs/Ge heterojunctions by nonequilibrium molecular dynamicsAlbrigi, TommasoRurali, RiccardoMolecular dynamicsThermal conductivityPhononsHeterostructuresInterfaces are ubiquitous in modern electronics and assessing their properties is crucial when it comes to device reliability. Here, we present nonequilibrium molecular dynamics calculations of heat transport across GaAs/Ge heterojunctions. We compute the thermal boundary resistance, considering different interface morphologies, ranging from atomically flat to gradual or rough interfaces. We also discuss the implications for thermal rectification and predict a rectification coefficient as large as 30%.We acknowledge the financial support by MCIN/AEI/10.13039/501100011033 under Grant No. PID2020-119777GB-I00, the Severo Ochoa Centres of Excellence Program under Grant No. CEX2019-000917-S, and the Generalitat de Catalunya under Grant No. 2021 SGR 01519. T.A. acknowledges funding through Grant No. PRE2020-093576 (Ayudas para contratos predoctorales para la formación de doctores). We thank the Centro de Supercomputación de Galicia (CESGA) for the use of their computational resourcesWith funding from the Spanish government through the ‘Severo Ochoa Centre of Excellence’ accreditation (CEX2019-000917-S).Peer reviewedAmerican Institute of PhysicsMinisterio de Ciencia, Innovación y Universidades (España)Agencia Estatal de Investigación (España)Albrigi, Tommaso [0000-0003-1173-6067]Rurali, Riccardo [0000-0002-4086-4191]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202420242024info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/361133https://api.elsevier.com/content/abstract/scopus_id/85186755834reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-119777GB-I00info:eu-repo/grantAgreement/AEI/Plan Estatal de investigación Científica y Técnica y de Innovación 2017-2020/CEX2019-000917-SApplied Physics Lettershttp://doi.org/10.1063/5.0191692Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3611332026-05-22T06:33:51Z
dc.title.none.fl_str_mv Phonon transport across GaAs/Ge heterojunctions by nonequilibrium molecular dynamics
title Phonon transport across GaAs/Ge heterojunctions by nonequilibrium molecular dynamics
spellingShingle Phonon transport across GaAs/Ge heterojunctions by nonequilibrium molecular dynamics
Albrigi, Tommaso
Molecular dynamics
Thermal conductivity
Phonons
Heterostructures
title_short Phonon transport across GaAs/Ge heterojunctions by nonequilibrium molecular dynamics
title_full Phonon transport across GaAs/Ge heterojunctions by nonequilibrium molecular dynamics
title_fullStr Phonon transport across GaAs/Ge heterojunctions by nonequilibrium molecular dynamics
title_full_unstemmed Phonon transport across GaAs/Ge heterojunctions by nonequilibrium molecular dynamics
title_sort Phonon transport across GaAs/Ge heterojunctions by nonequilibrium molecular dynamics
dc.creator.none.fl_str_mv Albrigi, Tommaso
Rurali, Riccardo
author Albrigi, Tommaso
author_facet Albrigi, Tommaso
Rurali, Riccardo
author_role author
author2 Rurali, Riccardo
author2_role author
dc.contributor.none.fl_str_mv Ministerio de Ciencia, Innovación y Universidades (España)
Agencia Estatal de Investigación (España)
Albrigi, Tommaso [0000-0003-1173-6067]
Rurali, Riccardo [0000-0002-4086-4191]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Molecular dynamics
Thermal conductivity
Phonons
Heterostructures
topic Molecular dynamics
Thermal conductivity
Phonons
Heterostructures
description Interfaces are ubiquitous in modern electronics and assessing their properties is crucial when it comes to device reliability. Here, we present nonequilibrium molecular dynamics calculations of heat transport across GaAs/Ge heterojunctions. We compute the thermal boundary resistance, considering different interface morphologies, ranging from atomically flat to gradual or rough interfaces. We also discuss the implications for thermal rectification and predict a rectification coefficient as large as 30%.
publishDate 2024
dc.date.none.fl_str_mv 2024
2024
2024
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/10261/361133
https://api.elsevier.com/content/abstract/scopus_id/85186755834
url http://hdl.handle.net/10261/361133
https://api.elsevier.com/content/abstract/scopus_id/85186755834
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
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info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-119777GB-I00
info:eu-repo/grantAgreement/AEI/Plan Estatal de investigación Científica y Técnica y de Innovación 2017-2020/CEX2019-000917-S
Applied Physics Letters
http://doi.org/10.1063/5.0191692
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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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