Re-evaluation of the electronic structure and thermoelectric properties of narrow-gap semiconducting α-SrSi2: A complementary experimental and first-principles hybrid-functional approach

DOI PDF 被引用文献3件 参考文献32件
  • Daishi Shiojiri
    Department of Materials Science and Technology, Faculty of Industrial Science and Technology, Tokyo University of Science 1 , 6-3-1 Niijyuku, Katsushika-ku, Tokyo 125-8585, Japan
  • Tsutomu Iida
    Department of Materials Science and Technology, Faculty of Industrial Science and Technology, Tokyo University of Science 1 , 6-3-1 Niijyuku, Katsushika-ku, Tokyo 125-8585, Japan
  • Tomoyuki Kadono
    Department of Materials Science and Technology, Faculty of Industrial Science and Technology, Tokyo University of Science 1 , 6-3-1 Niijyuku, Katsushika-ku, Tokyo 125-8585, Japan
  • Masato Yamaguchi
    Department of Materials Science and Technology, Faculty of Industrial Science and Technology, Tokyo University of Science 1 , 6-3-1 Niijyuku, Katsushika-ku, Tokyo 125-8585, Japan
  • Takuya Kodama
    Department of Materials Science and Technology, Faculty of Industrial Science and Technology, Tokyo University of Science 1 , 6-3-1 Niijyuku, Katsushika-ku, Tokyo 125-8585, Japan
  • Seiya Yamaguchi
    Department of Materials Science and Technology, Faculty of Industrial Science and Technology, Tokyo University of Science 1 , 6-3-1 Niijyuku, Katsushika-ku, Tokyo 125-8585, Japan
  • Shinta Takahashi
    Department of Materials Science and Technology, Faculty of Industrial Science and Technology, Tokyo University of Science 1 , 6-3-1 Niijyuku, Katsushika-ku, Tokyo 125-8585, Japan
  • Yuki Kayama
    Department of Materials Science and Technology, Faculty of Industrial Science and Technology, Tokyo University of Science 1 , 6-3-1 Niijyuku, Katsushika-ku, Tokyo 125-8585, Japan
  • Kota Hiratsuka
    Department of Materials Science and Technology, Faculty of Industrial Science and Technology, Tokyo University of Science 1 , 6-3-1 Niijyuku, Katsushika-ku, Tokyo 125-8585, Japan
  • Motoharu Imai
    Research Center for Functional Materials, National Institute for Material Science 2 , 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047,
  • Naomi Hirayama
    Next Generation TATARA Co-Creation Centre, Shimane University 3 , 1060 Nishi-Kawatsu, Matsue, Shimane 690-8504, Japan
  • Yoji Imai
    Department of Materials Science and Technology, Faculty of Industrial Science and Technology, Tokyo University of Science 1 , 6-3-1 Niijyuku, Katsushika-ku, Tokyo 125-8585, Japan

抄録

<jats:p>Thermoelectric power generation in the low temperature region has attracted considerable attention as a means of the effective use of distributed energy and for sensor applications. However, it is difficult to theoretically predict the exact thermoelectric transport properties owing to the relatively narrow bandgap of low temperature thermoelectric materials. In this study, a high-purity α-SrSi2 crystal was synthesized by the vertical Bridgman (VB) method. The carrier density of the VB-grown α-SrSi2 was investigated, and, from the temperature dependence of the carrier density, it was estimated that the bandgap was 13.1 meV. First-principles calculations using the Heyd–Scuseria–Ernzerhof screened hybrid functional for α-SrSi2 predicted the bandgap to be very close to this value (13.27 meV) when assuming the mixing parameter of the Hartree–Fock contribution to the exact exchange is 18.7%. Using the calculated electronic structure and the measured carrier concentration, the predicted temperature dependence of the Seebeck coefficient was in good agreement with the experimental results.</jats:p>

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