Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity
نویسندگان
چکیده
Abstract The development of efficient thermal energy management devices such as thermoelectrics and barrier coatings often relies on compounds having low lattice conductivity ( ? l ). Here, we present the computational discovery a large family 628 thermodynamically stable quaternary chalcogenides, AMM?Q 3 (A = alkali/alkaline earth/post-transition metals; M/M? transition metals, lanthanides; Q chalcogens) using high-throughput density functional theory (DFT) calculations. We validate presence in these materials by calculating several predicted Peierls–Boltzmann transport equation. Our analysis reveals that originates from either strong anharmonicity enhances phonon-scatterings or rattler cations lead to multiple scattering channels their crystal structures. thermoelectric calculations indicate some semiconductors may possess high conversion efficiency with figure-of-merits exceeding 1 near 600 K. predictions suggest experimental research opportunities synthesis characterization stable, compounds.
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ژورنال
عنوان ژورنال: npj computational materials
سال: 2021
ISSN: ['2057-3960']
DOI: https://doi.org/10.1038/s41524-021-00549-x