Nanograined half-heusler semiconductors as advanced thermoelectrics: An ab initio high-throughput statistical study


Journal Article

© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. Nanostructuring has spurred a revival in the field of direct thermoelectric energy conversion. Nanograined materials can now be synthesized with higher figures of merit (ZT) than the bulk counterparts. This leads to increased conversion efficiencies. Despite considerable effort in optimizing the known and discovering the unknown, technology still relies upon a few limited solutions. Here ab initio modeling of ZT is performed for 75 nanograined compounds-the result of accurate distillation with electronic and thermodynamic filtering techniques from the 79 057 half-Heusler entries available in the repository. For many of the compounds, the ZT s are markedly above those attainable with nanograined IV and III-V semiconductors. About 15% of them may even outperform ZT 2 at high temperatures. This analysis elucidates the origin of the advantageous thermoelectric properties found within this broad material class. Machine learning techniques are used to unveil simple rules determining if a nanograined half-Heusler compound is likely to be a good thermoelectric given its chemical composition.

Full Text

Duke Authors

Cited Authors

  • Carrete, J; Mingo, N; Wang, S; Curtarolo, S

Published Date

  • December 17, 2014

Published In

Volume / Issue

  • 24 / 47

Start / End Page

  • 7427 - 7432

Electronic International Standard Serial Number (EISSN)

  • 1616-3028

International Standard Serial Number (ISSN)

  • 1616-301X

Digital Object Identifier (DOI)

  • 10.1002/adfm.201401201

Citation Source

  • Scopus