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

• DOI: 10.1038/s41524-021-00549-x
• Publication Date: 2021-06-03T10:15:03Z
• Authors: Koushik Pal; Yi Xia; Jiahong Shen; Jiangang He; Yubo Luo; Mercouri G. Kanat...; Chris Wolverton
• Keywords: Chalcogen; Phonon scattering; Lattice (music)

Abstract The development of efficient thermal energy management devices such as thermoelectrics and barrier coatings often relies on compounds having low lattice conductivity ( κ 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.