Electronic and Local Crystal Structures of the ZrNiSn Half-Heusler Thermoelectric Material

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  • Miyazaki Hidetoshi
    Center for Fostering Young and Innovative Researchers, Nagoya Institute of Technology
  • Nakano Teruaki
    Department of Frontier Materials, Nagoya Institute of Technology
  • Inukai Manabu
    Department of Frontier Materials, Nagoya Institute of Technology
  • Soda Kazuo
    Department of Quantum Engineering, Graduate School of Engineering, Nagoya University
  • Izumi Yudai
    Japan Synchrotron Radiation Research Institute (JASRI)
  • Muro Takayuki
    Japan Synchrotron Radiation Research Institute (JASRI)
  • Kim Jungeun
    Japan Synchrotron Radiation Research Institute (JASRI)
  • Takata Masaki
    RIKEN SPring-8 Center
  • Matsunami Masaharu
    UVSOR Facility, Institute for Molecular Science (IMS) School of Physical Sciences, The Graduate University for Advanced Studies (SOKENDAI)
  • Kimura Shin-ichi
    UVSOR Facility, Institute for Molecular Science (IMS) School of Physical Sciences, The Graduate University for Advanced Studies (SOKENDAI)
  • Nishino Yoichi
    Department of Frontier Materials, Nagoya Institute of Technology

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We investigated the electronic and local crystal structures of the sintered half-Heusler ZrNiSn alloy by synchrotron radiation photoemission spectroscopy (SR-PES), synchrotron radiation X-ray powder diffraction (SR-XRD) measurements, and electronic band structure calculations to clarify mechanisms leading to improvements in the thermoelectric properties of materials. In contrast to the predicted semiconductor-like electronic structure, the SR-PES results show a pseudo-gap at the Fermi level, and the SR-XRD analysis reveals an interstitial Ni disorder in the half-Heusler structure. An improvement in the thermoelectric properties can be achieved by material design based on the pseudo-gap electronic structure of half-Heusler ZrNiSn-based alloys.

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