TY - JOUR
T1 - Unveiling the phonon scattering mechanisms in half-Heusler thermoelectric compounds
AU - He, Ran
AU - Zhu, Taishan
AU - Wang, Yumei
AU - Wolff, Ulrike
AU - Jaud, Jean Christophe
AU - Sotnikov, Andrei
AU - Potapov, Pavel
AU - Wolf, Daniel
AU - Ying, Pingjun
AU - Wood, Max
AU - Liu, Zhenhui
AU - Feng, Le
AU - Rodriguez, Nicolas Perez
AU - Snyder, G. Jeffrey
AU - Grossman, Jeffrey C.
AU - Nielsch, Kornelius
AU - Schierning, Gabi
N1 - Funding Information:
Various computational resources are used in this work: (i) Comet at the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562, through allocation TG-DMR090027, and (ii) the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. ZL acknowledges financial support from the China Scholarship Council (CSC) under the Grant CSC Nr. 201806080011. PP acknowledges financial support from the Deutsche Forschungsgemeinschaft (DFG LU 2261/6-1). Thanks to Dr Bonny Dongre and Dr Georg Madsen at the TU Wien for the inspiring discussions. Thanks to Ms Andrea Voss for her support on the ICP measurement. Thanks to Ms Juliane Scheiter for her support on the Hall measurement.
Publisher Copyright:
© The Royal Society of Chemistry.
PY - 2020/12
Y1 - 2020/12
N2 - 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.
AB - 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.
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U2 - 10.1039/d0ee03014g
DO - 10.1039/d0ee03014g
M3 - Article
AN - SCOPUS:85098330344
SN - 1754-5692
VL - 13
SP - 5165
EP - 5176
JO - Energy and Environmental Science
JF - Energy and Environmental Science
IS - 12
ER -
