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

• Project/Area Number: 26610101
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Condensed matter physics II
• Research Institution: Osaka 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: ¥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.

Research Products

• [Journal Article] Enhanced power factor and reduced Lorenz number in the Wiedemann Franz law due to pudding mold type band structures (2017)
  • Author(s): Hidetomo Usui and Kazuhiko Kuroki
  • Journal Title: J. Applied Phys. Volume: -
  • Peer Reviewed
• [Journal Article] Molecular Dependence of the Large Seebeck Effect in tau-Type Organic Conductors (2014)
  • 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
  • Peer Reviewed
• [Presentation] First-principles study on the high thermoelectric efficiency originating from ‘‘ pudding-mold ’’bands in n- and p-type SnSe (2017)
  • 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
  • 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
• [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
• [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
• [Presentation] First principles analysis of powerfactor in thermoelectric material BiCuSeO (2016)
  • 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
  • Int'l Joint Research
• [Presentation] The origin of high power factor of n- and p- type SnSe from first principles calculations (2016)
  • 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
  • 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
• [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
• [Presentation] Theoretical analysis on the thermoelectric properties of SnSe (2016)
  • 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
  • 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