Critical role of atomic-scale defect disorders for high-performance nanostructured half-Heusler thermoelectric alloys and their thermal stability

Ho Jae Lee, Kyu Hyoung Lee, Liangwei Fu, Gyeong Tak Han, Hyun Sik Kim, Sang Il Kim, Young Min Kim, Sung Wng Kim

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


Atomic-scale defects are essential for improving thermoelectric (TE) performance of most state-of-the-art materials by simultaneously tuning the electronic and thermal properties. However, because the plural atomic-scale defects are generally inherent and disordered in nanostructured TE materials, their complexity and ambiguity on determining TE performance remain a challenge to be solved. Furthermore, the thermal stability of atomic-scale defects in nanostructured TE materials has not been studied much so far. Herein, we report that the atomic-scale defect disorders are indispensable for high TE performance of nanostructured Ti1–xHfxNiSn1–ySby half-Heusler alloys, but gradually degraded at over 773 K, deteriorating the TE performance. It is found from the thermal annealing of nanostructured Ti0.5Hf0.5NiSn0.98Sb0.02 alloys that the annihilation of Ti,Hf/Sn antisite defects primarily reduces atomic-scale defect disorders and largely contributes to the increase of lattice thermal conductivity. Moreover, it is verified that the Ni interstitial defects mainly dominate the electronic transport properties, leading to the enhancement of power factor. Direct atomic structure observations clearly demonstrate the inherent Ni interstitial defects and the thermal vulnerability of Ti,Hf/Sn antisite defects. These results provide an important guide for the application of half-Heusler alloys with highly disordered atomic-scale defects.

Original languageEnglish
Pages (from-to)97-104
Number of pages8
JournalActa Materialia
Publication statusPublished - 2019 Nov

Bibliographical note

Funding Information:
This work was supported by the National Research Foundation of Korea (NRF) Grant funded by the Korean Government (MSIP) ( NRF-2015R1A5A1036133 , NRF-2017R1A2B3011949 ) and by the Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) project (Grant 2013M3A6B1078870 ).

Publisher Copyright:
© 2019

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys


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