Mg vacancy and impurity-limited MgO single crystal thermal conductivity

Magnesium oxide (MgO) exhibits one of the highest thermal conductivities among oxides and is widely used as a dielectric material and substrate in semiconductor devices, in refractory applications, and as a promising filler in thermal interface materials for electronics. Its high thermal conductivit...

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Detalles Bibliográficos
Autores: Zhou, Hao, Woo, Hyun, Carrete, Jesús, Hua, Zilong, Saha, Shantanu, Jang, Hyejin, Feng, Tianli
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2025
País:España
Institución:Universidad de Zaragoza
Repositorio:Zaguán. Repositorio Digital de la Universidad de Zaragoza
OAI Identifier:oai:zaguan.unizar.es:168463
Acceso en línea:http://zaguan.unizar.es/record/168463
Access Level:acceso embargado
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spelling Mg vacancy and impurity-limited MgO single crystal thermal conductivityZhou, HaoWoo, HyunCarrete, JesúsHua, ZilongSaha, ShantanuJang, HyejinFeng, TianliMagnesium oxide (MgO) exhibits one of the highest thermal conductivities among oxides and is widely used as a dielectric material and substrate in semiconductor devices, in refractory applications, and as a promising filler in thermal interface materials for electronics. Its high thermal conductivity may be sensitive to impurity and defects, yet this influence is still uncertain. Here, the impact of the common impurities, i.e., Al, Ca, Ti, V, Fe, Si, B, Nb, Zr, Na, and K, as well as Mg and O vacancies on phonon scattering and thermal conductivity of MgO is studied using a fully first-principles T-matrix framework. It is found that B, Nb, and Zr impurities, along with Mg vacancies, lead to exceptionally strong reductions in thermal conductivity. By contrast, O vacancies and other impurities have modest to minimal impacts. Leveraging the T-matrix results, we reassess the perturbative, mass-only formalism whose use is pervasive in the literature and show that neglecting bond disorder does not necessarily lead to underestimation: for all transition-metal impurities studied, bond perturbations partially cancel mass disorder, causing the traditional perturbative model to overestimate scattering. We propose a simple modified perturbative expression that incorporates both mass and bond disorder and closely reproduces the T-matrix trends. Our predicted low-temperature trends by including phonon-impurity and phonon-boundary scattering match reasonably well with experiments. This work provides an in-depth study of impurity- and vacancy-limited thermal conductivity of MgO and suggests that reported “high-purity” MgO values have likely not yet reached the intrinsic upper limit, which may be substantially higher.2025info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttp://zaguan.unizar.es/record/168463reponame:Zaguán. Repositorio Digital de la Universidad de Zaragozainstname:Universidad de ZaragozaInglésinfo:eu-repo/grantAgreement/ES/MCIU/PID2023-148359NB-C21info:eu-repo/grantAgreement/ES/MICIU/CEX2023-001286-Sinfo:eu-repo/semantics/embargoedAccessoai:zaguan.unizar.es:1684632026-05-29T13:59:51Z
dc.title.none.fl_str_mv Mg vacancy and impurity-limited MgO single crystal thermal conductivity
title Mg vacancy and impurity-limited MgO single crystal thermal conductivity
spellingShingle Mg vacancy and impurity-limited MgO single crystal thermal conductivity
Zhou, Hao
title_short Mg vacancy and impurity-limited MgO single crystal thermal conductivity
title_full Mg vacancy and impurity-limited MgO single crystal thermal conductivity
title_fullStr Mg vacancy and impurity-limited MgO single crystal thermal conductivity
title_full_unstemmed Mg vacancy and impurity-limited MgO single crystal thermal conductivity
title_sort Mg vacancy and impurity-limited MgO single crystal thermal conductivity
dc.creator.none.fl_str_mv Zhou, Hao
Woo, Hyun
Carrete, Jesús
Hua, Zilong
Saha, Shantanu
Jang, Hyejin
Feng, Tianli
author Zhou, Hao
author_facet Zhou, Hao
Woo, Hyun
Carrete, Jesús
Hua, Zilong
Saha, Shantanu
Jang, Hyejin
Feng, Tianli
author_role author
author2 Woo, Hyun
Carrete, Jesús
Hua, Zilong
Saha, Shantanu
Jang, Hyejin
Feng, Tianli
author2_role author
author
author
author
author
author
description Magnesium oxide (MgO) exhibits one of the highest thermal conductivities among oxides and is widely used as a dielectric material and substrate in semiconductor devices, in refractory applications, and as a promising filler in thermal interface materials for electronics. Its high thermal conductivity may be sensitive to impurity and defects, yet this influence is still uncertain. Here, the impact of the common impurities, i.e., Al, Ca, Ti, V, Fe, Si, B, Nb, Zr, Na, and K, as well as Mg and O vacancies on phonon scattering and thermal conductivity of MgO is studied using a fully first-principles T-matrix framework. It is found that B, Nb, and Zr impurities, along with Mg vacancies, lead to exceptionally strong reductions in thermal conductivity. By contrast, O vacancies and other impurities have modest to minimal impacts. Leveraging the T-matrix results, we reassess the perturbative, mass-only formalism whose use is pervasive in the literature and show that neglecting bond disorder does not necessarily lead to underestimation: for all transition-metal impurities studied, bond perturbations partially cancel mass disorder, causing the traditional perturbative model to overestimate scattering. We propose a simple modified perturbative expression that incorporates both mass and bond disorder and closely reproduces the T-matrix trends. Our predicted low-temperature trends by including phonon-impurity and phonon-boundary scattering match reasonably well with experiments. This work provides an in-depth study of impurity- and vacancy-limited thermal conductivity of MgO and suggests that reported “high-purity” MgO values have likely not yet reached the intrinsic upper limit, which may be substantially higher.
publishDate 2025
dc.date.none.fl_str_mv 2025
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
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dc.identifier.none.fl_str_mv http://zaguan.unizar.es/record/168463
url http://zaguan.unizar.es/record/168463
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eu_rights_str_mv embargoedAccess
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dc.source.none.fl_str_mv reponame:Zaguán. Repositorio Digital de la Universidad de Zaragoza
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instname_str Universidad de Zaragoza
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