Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity

Abstract The development of efficient thermal energy management devices such as thermoelectrics and barrier coatings often relies on compounds having low lattice thermal conductivity (κ l ). Here, we present the computational discovery of a large family of 628 thermodynamically stable quaternary cha...

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Autores principales:	Koushik Pal, Yi Xia, Jiahong Shen, Jiangang He, Yubo Luo, Mercouri G. Kanatzidis, Chris Wolverton
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/708c97e2328b4f82b5bd38047d3eb4b9
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spelling	oai:doaj.org-article:708c97e2328b4f82b5bd38047d3eb4b92021-12-02T18:24:51ZAccelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity10.1038/s41524-021-00549-x2057-3960https://doaj.org/article/708c97e2328b4f82b5bd38047d3eb4b92021-06-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00549-xhttps://doaj.org/toc/2057-3960Abstract The development of efficient thermal energy management devices such as thermoelectrics and barrier coatings often relies on compounds having low lattice thermal conductivity (κ l ). Here, we present the computational discovery of a large family of 628 thermodynamically stable quaternary chalcogenides, AMM′Q3 (A = alkali/alkaline earth/post-transition metals; M/M′ = transition metals, lanthanides; Q = chalcogens) using high-throughput density functional theory (DFT) calculations. We validate the presence of low κ l in these materials by calculating κ l of several predicted stable compounds using the Peierls–Boltzmann transport equation. Our analysis reveals that the low κ l originates from the presence of either a strong lattice anharmonicity that enhances the phonon-scatterings or rattler cations that lead to multiple scattering channels in their crystal structures. Our thermoelectric calculations indicate that some of the predicted semiconductors may possess high energy conversion efficiency with their figure-of-merits exceeding 1 near 600 K. Our predictions suggest experimental research opportunities in the synthesis and characterization of these stable, low κ l compounds.Koushik PalYi XiaJiahong ShenJiangang HeYubo LuoMercouri G. KanatzidisChris WolvertonNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-13 (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 Koushik Pal Yi Xia Jiahong Shen Jiangang He Yubo Luo Mercouri G. Kanatzidis Chris Wolverton Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity
description	Abstract The development of efficient thermal energy management devices such as thermoelectrics and barrier coatings often relies on compounds having low lattice thermal conductivity (κ l ). Here, we present the computational discovery of a large family of 628 thermodynamically stable quaternary chalcogenides, AMM′Q3 (A = alkali/alkaline earth/post-transition metals; M/M′ = transition metals, lanthanides; Q = chalcogens) using high-throughput density functional theory (DFT) calculations. We validate the presence of low κ l in these materials by calculating κ l of several predicted stable compounds using the Peierls–Boltzmann transport equation. Our analysis reveals that the low κ l originates from the presence of either a strong lattice anharmonicity that enhances the phonon-scatterings or rattler cations that lead to multiple scattering channels in their crystal structures. Our thermoelectric calculations indicate that some of the predicted semiconductors may possess high energy conversion efficiency with their figure-of-merits exceeding 1 near 600 K. Our predictions suggest experimental research opportunities in the synthesis and characterization of these stable, low κ l compounds.
format	article
author	Koushik Pal Yi Xia Jiahong Shen Jiangang He Yubo Luo Mercouri G. Kanatzidis Chris Wolverton
author_facet	Koushik Pal Yi Xia Jiahong Shen Jiangang He Yubo Luo Mercouri G. Kanatzidis Chris Wolverton
author_sort	Koushik Pal
title	Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity
title_short	Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity
title_full	Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity
title_fullStr	Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity
title_full_unstemmed	Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity
title_sort	accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/708c97e2328b4f82b5bd38047d3eb4b9
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Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity

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