Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity
Year: 2021
Type: article
Abstract: 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.
Source: npj Computational Materials
Institution: Northwestern University
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,890
Funders: National Science Foundation, U.S. Department of Energy, U.S. Department of Commerce, Northwestern University, Toyota Research Institute, National Energy Research Scientific Computing Center, National Institute of Standards and Technology, Office of Science, Materials Research Science and Engineering Center, Harvard University, Division of Materials Research, Center for Hierarchical Materials Design
Awards: G1169090945, G122673668, G1286236842, G1314375578, G1329306526, G156587381, G1676583131, G1677143136, G1863003419, DESIGN OF NEXT GENERATION THERMOELECTRICS, G3059599288, G3083819904, G3226045097, G3454132534, G3561218535, XSEDE 2.0: Integrating, Enabling and Enhancing National Cyberinfrastructure with Expanding Community Involvement, G3812616897, G3967535168, G419881185, G4289625387, G42916606, G4361631179, G4382344593, G4501827968, MRSEC: Center for Multifunctional Materials, G4796240486, G498139845, G5076365615, G5218300437, G5590740066, DESIGN OF NEXT GENERATION THERMOELECTRICS, G5943064701, ADVANCED MATERIALS CENTER OF EXCELLENCE, G6563589624, G6652958823, G6806689448, Synthesis of Complex and Advanced Chalcogenide Materials, G8423653713, G969889393
OpenAlex ID: W3114240263