Unveiling the phonon scattering mechanisms in half-Heusler thermoelectric compounds

Ran He*, Taishan Zhu, Yumei Wang, Ulrike Wolff, Jean Christophe Jaud, Andrei Sotnikov, Pavel Potapov, Daniel Wolf, Pingjun Ying, Max Wood, Zhenhui Liu, Le Feng, Nicolas Perez Rodriguez, G. Jeffrey Snyder, Jeffrey C. Grossman, Kornelius Nielsch*, Gabi Schierning*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

53 Scopus citations


Half-Heusler (HH) compounds are among the most promising thermoelectric (TE) materials for large-scale applications due to their superior properties such as high power factor, excellent mechanical and thermal reliability, and non-toxicity. Their only drawback is the remaining-high lattice thermal conductivity. Various mechanisms were reported with claimed effectiveness to enhance the phonon scattering of HH compounds including grain-boundary scattering, phase separation, and electron-phonon interaction. In this work, however, we show that point-defect scattering has been the dominant mechanism for phonon scattering other than the intrinsic phonon-phonon interaction for ZrCoSb and possibly many other HH compounds. Induced by the charge-compensation effect, the formation of Co/4d Frenkel point defects is responsible for the drastic reduction of lattice thermal conductivity in ZrCoSb1-xSnx. Our work systematically depicts the phonon scattering profile of HH compounds and illuminates subsequent material optimizations.

Original languageEnglish (US)
Pages (from-to)5165-5176
Number of pages12
JournalEnergy and Environmental Science
Issue number12
StatePublished - Dec 2020

ASJC Scopus subject areas

  • Environmental Chemistry
  • Renewable Energy, Sustainability and the Environment
  • Nuclear Energy and Engineering
  • Pollution


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