How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study

Abstract The promise enabled by boron arsenide’s (BAs) high thermal conductivity (κ) in power electronics cannot be assessed without taking into account the reduction incurred when doping the material. Using first principles calculations, we determine the κ reduction induced by different group IV im...

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Autores principales:	Mauro Fava, Nakib Haider Protik, Chunhua Li, Navaneetha Krishnan Ravichandran, Jesús Carrete, Ambroise van Roekeghem, Georg K. H. Madsen, Natalio Mingo, David Broido
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/987984f27ecc4eb2844b7fc366b127b9
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spelling	oai:doaj.org-article:987984f27ecc4eb2844b7fc366b127b92021-12-02T16:45:30ZHow dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study10.1038/s41524-021-00519-32057-3960https://doaj.org/article/987984f27ecc4eb2844b7fc366b127b92021-04-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00519-3https://doaj.org/toc/2057-3960Abstract The promise enabled by boron arsenide’s (BAs) high thermal conductivity (κ) in power electronics cannot be assessed without taking into account the reduction incurred when doping the material. Using first principles calculations, we determine the κ reduction induced by different group IV impurities in BAs as a function of concentration and charge state. We unveil a general trend, where neutral impurities scatter phonons more strongly than the charged ones. CB and GeAs impurities show by far the weakest phonon scattering and retain BAs κ values of over ~1000 W⋅K−1⋅m−1 even at high densities. Both Si and Ge achieve large hole concentrations while maintaining high κ. Furthermore, going beyond the doping compensation threshold associated to Fermi level pinning triggers observable changes in the thermal conductivity. This informs design considerations on the doping of BAs, and it also suggests a direct way to determine the onset of compensation doping in experimental samples.Mauro FavaNakib Haider ProtikChunhua LiNavaneetha Krishnan RavichandranJesús CarreteAmbroise van RoekeghemGeorg K. H. MadsenNatalio MingoDavid BroidoNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-7 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Mauro Fava Nakib Haider Protik Chunhua Li Navaneetha Krishnan Ravichandran Jesús Carrete Ambroise van Roekeghem Georg K. H. Madsen Natalio Mingo David Broido How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study
description	Abstract The promise enabled by boron arsenide’s (BAs) high thermal conductivity (κ) in power electronics cannot be assessed without taking into account the reduction incurred when doping the material. Using first principles calculations, we determine the κ reduction induced by different group IV impurities in BAs as a function of concentration and charge state. We unveil a general trend, where neutral impurities scatter phonons more strongly than the charged ones. CB and GeAs impurities show by far the weakest phonon scattering and retain BAs κ values of over ~1000 W⋅K−1⋅m−1 even at high densities. Both Si and Ge achieve large hole concentrations while maintaining high κ. Furthermore, going beyond the doping compensation threshold associated to Fermi level pinning triggers observable changes in the thermal conductivity. This informs design considerations on the doping of BAs, and it also suggests a direct way to determine the onset of compensation doping in experimental samples.
format	article
author	Mauro Fava Nakib Haider Protik Chunhua Li Navaneetha Krishnan Ravichandran Jesús Carrete Ambroise van Roekeghem Georg K. H. Madsen Natalio Mingo David Broido
author_facet	Mauro Fava Nakib Haider Protik Chunhua Li Navaneetha Krishnan Ravichandran Jesús Carrete Ambroise van Roekeghem Georg K. H. Madsen Natalio Mingo David Broido
author_sort	Mauro Fava
title	How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study
title_short	How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study
title_full	How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study
title_fullStr	How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study
title_full_unstemmed	How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study
title_sort	how dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/987984f27ecc4eb2844b7fc366b127b9
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How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study

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