Charting lattice thermal conductivity for inorganic crystals and discovering rare earth chalcogenides for thermoelectrics

Zhu T, He R, Gong S, Xie T, Gorai P, Nielsch K, Grossman JC (2021)

Publication Type: Journal article

Publication year: 2021

Journal

Energy and Environmental Science Royal Society of Chemistry

Book Volume: 14

Pages Range: 3559-3566

Journal Issue: 6

DOI: 10.1039/d1ee00442e

Abstract

Thermoelectric power generation represents a promising approach to utilize waste heat. The most effective thermoelectric materials exhibit low thermal conductivityκ. However, less than 5% out of about 105synthesized inorganic materials are documented with theirκvalues, while for the remaining 95%κvalues are missing and challenging to predict. In this work, by combining graph neural networks and random forest approaches, we predict the thermal conductivity of all known inorganic materials in the Inorganic Crystal Structure Database, and chart the structural chemistry ofκinto extended van-Arkel triangles. Together with the newly developedκmap and our theoretical tool, we identify rare-earth chalcogenides as promising candidates, of which we measuredZTexceeding 1.0. We note that theκchart can be further explored, and our computational and analytical tools are applicable generally for materials informatics.

Involved external institutions

Massachusetts Institute of Technology (MIT) US United States (USA) (US) Leibniz-Institut für Festkörper- und Werkstoffforschung Dresden e.V. (IFW) / Leibniz Institute for Solid State and Materials Research Dresden DE Germany (DE) Colorado School of Mines US United States (USA) (US)

How to cite

APA:

Zhu, T., He, R., Gong, S., Xie, T., Gorai, P., Nielsch, K., & Grossman, J.C. (2021). Charting lattice thermal conductivity for inorganic crystals and discovering rare earth chalcogenides for thermoelectrics. Energy and Environmental Science, 14(6), 3559-3566. https://doi.org/10.1039/d1ee00442e

MLA:

Zhu, Taishan, et al. "Charting lattice thermal conductivity for inorganic crystals and discovering rare earth chalcogenides for thermoelectrics." Energy and Environmental Science 14.6 (2021): 3559-3566.

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