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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2021-06-01
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doaj-708c97e2328b4f82b5bd38047d3eb4b92021-06-06T11:22:00ZengNature Publishing Groupnpj Computational Materials2057-39602021-06-017111310.1038/s41524-021-00549-xAccelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivityKoushik Pal0Yi Xia1Jiahong Shen2Jiangang He3Yubo Luo4Mercouri G. Kanatzidis5Chris Wolverton6Department of Materials Science and Engineering, Northwestern UniversityDepartment of Materials Science and Engineering, Northwestern UniversityDepartment of Materials Science and Engineering, Northwestern UniversityDepartment of Materials Science and Engineering, Northwestern UniversityDepartment of Chemistry, Northwestern UniversityDepartment of Chemistry, Northwestern UniversityDepartment of Materials Science and Engineering, Northwestern UniversityAbstract 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.https://doi.org/10.1038/s41524-021-00549-x |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Koushik Pal Yi Xia Jiahong Shen Jiangang He Yubo Luo Mercouri G. Kanatzidis Chris Wolverton |
spellingShingle |
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 npj Computational Materials |
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 Publishing Group |
series |
npj Computational Materials |
issn |
2057-3960 |
publishDate |
2021-06-01 |
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. |
url |
https://doi.org/10.1038/s41524-021-00549-x |
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