Ultralow Thermal Conductivity in Full Heusler Semiconductors

Jiangang He, Maximilian Amsler, Yi Xia, S. Shahab Naghavi, Vinay I. Hegde, Shiqiang Hao, Stefan Goedecker, Vidvuds Ozoliņš, Chris Wolverton

Research output: Contribution to journalArticlepeer-review

91 Scopus citations

Abstract

Semiconducting half and, to a lesser extent, full Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting in a limited thermoelectric efficiency has so far impeded their widespread use in practical applications. Here, we report the computational discovery of a class of hitherto unknown stable semiconducting full Heusler compounds with ten valence electrons (X2YZ, X=Ca, Sr, and Ba; Y=Au and Hg; Z=Sn, Pb, As, Sb, and Bi) through high-throughput ab initio screening. These new compounds exhibit ultralow lattice thermal conductivity κL close to the theoretical minimum due to strong anharmonic rattling of the heavy noble metals, while preserving high power factors, thus resulting in excellent phonon-glass electron-crystal materials.

Original languageEnglish (US)
Article number046602
JournalPhysical review letters
Volume117
Issue number4
DOIs
StatePublished - Jul 21 2016

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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