Charting lattice thermal conductivity for inorganic crystals and discovering rare earth chalcogenides for thermoelectrics
Name
d1ee00442e.pdf
Size
2.97 MB
Format
Adobe PDF
Checksum (MD5)
801213b7bcaf429ad4d636b11edcc858
Author(s)
Zhu, Taishan
He, Ran
Gong, Sheng
Xie, Tian
Gorai, Prashun
Nielsch, Kornelius
Grossman, Jeffrey C.
Date Issued
April 2021
Journal
Energy & Environmental Science
Publisher
Royal Society of Chemistry (RSC)
Citation
Zhu, Taishan et al. "Charting lattice thermal conductivity for inorganic crystals and discovering rare earth chalcogenides for thermoelectrics." Energy & Environmental Science 14, 6 (April 2021): 3559-3566. © 2021 The Royal Society of Chemistry
Version
Final published version
Abstract
Thermoelectric power generation represents a promising approach to utilize waste heat. The most effective thermoelectric materials exhibit low thermal conductivity κ. However, less than 5% out of about 105 synthesized inorganic materials are documented with their κ values, while for the remaining 95% κ values 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 of κ into extended van-Arkel triangles. Together with the newly developed κ map and our theoretical tool, we identify rare-earth chalcogenides as promising candidates, of which we measured ZT exceeding 1.0. We note that the κ chart can be further explored, and our computational and analytical tools are applicable generally for materials informatics.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Terms of Use
Creative Commons Attribution Noncommercial 3.0 unported license
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1039/d1ee00442e
