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Theoretical guiding principle for thermoelectrics deesigning based on a new band-shape optimization strategy

Research Project

Project/Area Number 26610101
Research Category

Grant-in-Aid for Challenging Exploratory Research

Allocation TypeMulti-year Fund
Research Field Condensed matter physics II
Research InstitutionOsaka University

Principal Investigator

Kuroki Kazuhiko  大阪大学, 理学研究科, 教授 (10242091)

Project Period (FY) 2014-04-01 – 2017-03-31
Project Status Completed (Fiscal Year 2016)
Budget Amount *help
¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
Fiscal Year 2016: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2015: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2014: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Keywords熱電効果 / バンド形状 / 物質設計 / 無次元性能指数 / ヴィーデマン・フランツ則 / ゼーベック効果 / バンド構造
Outline of Final Research Achievements

(1) We performed a band structure calculation for tau-type molecular crystals, and calculated the Seebeck coefficient. We have succeeded in quantitatively reproducing the experimental results. (2) We performed a band structure calculation for a recently found thermoelectric material SnSe, and found that the ZT value reaches close to 3 when electrons are doped. (3) We investigated in general the relationship between the thermoelectric properties and the band shape. We have found that an ideal pudding mold type band can give rise to a ZT value of 4 when a reasonable value is assumed for the lattice thermal conductivity. (4) We studied the thermoelectric properties of LaOBiS2 and relateted materials, and found that some element substitution can give rise to a strong enhancement of the power factor.

Report

(4 results)
  • 2016 Annual Research Report   Final Research Report ( PDF )
  • 2015 Research-status Report
  • 2014 Research-status Report
  • Research Products

    (12 results)

All 2017 2016 2015 2014

All Journal Article (2 results) (of which Peer Reviewed: 2 results) Presentation (10 results) (of which Int'l Joint Research: 4 results,  Invited: 1 results)

  • [Journal Article] Enhanced power factor and reduced Lorenz number in the Wiedemann Franz law due to pudding mold type band structures2017

    • Author(s)
      Hidetomo Usui and Kazuhiko Kuroki
    • Journal Title

      J. Applied Phys.

      Volume: -

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dependence of the Large Seebeck Effect in tau-Type Organic Conductors2014

    • Author(s)
      H. Aizawa, K. Kuroki, H. Yoshino, G. A. Mousdis, G. C. papavassiliou, and K. Murata
    • Journal Title

      J. Phys. Soc. Jpn.

      Volume: 83 Issue: 10 Pages: 104705-104705

    • DOI

      10.7566/jpsj.83.104705

    • Related Report
      2014 Research-status Report
    • Peer Reviewed
  • [Presentation] First-principles study on the high thermoelectric efficiency originating from ‘‘ pudding-mold ’’bands  in n- and p-type SnSe2017

    • Author(s)
      H. Mori, H. Usui, M. Ochi, K. Kuroki
    • Organizer
      American Physical Society March Meeting 2017
    • Place of Presentation
      New Orleans, LA, USA
    • Year and Date
      2017-03-13
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 第一原理計算によるn 型及びp 型SnSe のゼーベック効果の解析2016

    • Author(s)
      森仁志, 臼井秀知, 越智正之, 黒木和彦
    • Organizer
      日本物理学会2016 年秋季大会
    • Place of Presentation
      金沢大学
    • Year and Date
      2016-09-13
    • Related Report
      2016 Annual Research Report
  • [Presentation] 熱電効果におけるバンド形状とヴィーデマン・フランツ則2016

    • Author(s)
      臼井秀知, 黒木和彦
    • Organizer
      応用物理学会2016 年秋季大会
    • Place of Presentation
      朱鷺メッセ
    • Year and Date
      2016-09-13
    • Related Report
      2016 Annual Research Report
  • [Presentation] n 型及びp 型SnSe のゼーベック効果の第一原理的理論解析2016

    • Author(s)
      森仁志, 臼井秀知, 越智正之, 黒木和彦
    • Organizer
      第十三回日本熱電学会学術講演会
    • Place of Presentation
      東京理科大学
    • Year and Date
      2016-09-05
    • Related Report
      2016 Annual Research Report
  • [Presentation] First principles analysis of powerfactor in thermoelectric material BiCuSeO2016

    • Author(s)
      H. Usui and K. Kuroki
    • Organizer
      The 35th Internationational Conference and the 1st Asian Conference on Thermoelectrics
    • Place of Presentation
      Wuhan, China
    • Year and Date
      2016-05-29
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] The origin of high power factor of n- and p- type SnSe from first principles calculations2016

    • Author(s)
      H. Mori, H. Usui, M. Ochi, K. Kuroki
    • Organizer
      The 35th International Conference and the 1st Asian Conference on Thermoelectrics
    • Place of Presentation
      Wuhan, China
    • Year and Date
      2016-05-29
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 熱電物質BiCuSeO の第一原理計算による電力因子の解析2016

    • Author(s)
      臼井秀知, 黒木和彦
    • Organizer
      日本物理学会第71 回年次大会
    • Place of Presentation
      東北学院大学
    • Year and Date
      2016-03-19
    • Related Report
      2015 Research-status Report
  • [Presentation] 熱電変換物質SnSeの角度分解光電子分光2016

    • Author(s)
      永山貴将, 寺嶋健成, 田中将嗣A, 小木曽理A, 高野義彦A, 森仁志, 臼井秀知, 黒木和彦, 脇田高徳, 村岡祐治, 横谷尚睦
    • Organizer
      日本物理学会第71 回年次大会
    • Place of Presentation
      東北学院大学
    • Year and Date
      2016-03-19
    • Related Report
      2015 Research-status Report
  • [Presentation] Theoretical analysis on the thermoelectric properties of SnSe2016

    • Author(s)
      Hidetomo Usui, Hitoshi Mori and Kazuhiko Kuroki
    • Organizer
      EMN Meeting on thermoelectric materials
    • Place of Presentation
      Orland、USA
    • Year and Date
      2016-02-21
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] LnOBi(S,Se)2 の結晶構造とバンド構造の相関関係2015

    • Author(s)
      臼井秀知, 有田亮太郎,黒木和彦
    • Organizer
      日本物理学会第70 回年次大会
    • Place of Presentation
      早稲田大学
    • Year and Date
      2015-03-21 – 2015-03-24
    • Related Report
      2014 Research-status Report

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Published: 2014-04-04   Modified: 2020-05-15  

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