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

Koushik Pal*, Yi Xia, Jiahong Shen, Jiangang He, Yubo Luo, Mercouri G. Kanatzidis, Chris Wolverton*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

24 Scopus citations


The development of efficient thermal energy management devices such as thermoelectrics and barrier coatings often relies on compounds having low lattice thermal conductivity (κl). 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 κl in these materials by calculating κl of several predicted stable compounds using the Peierls–Boltzmann transport equation. Our analysis reveals that the low κl 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 κl compounds.

Original languageEnglish (US)
Article number82
Journalnpj Computational Materials
Issue number1
StatePublished - Dec 2021

ASJC Scopus subject areas

  • Modeling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications


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