Theoretical sutdy on high-mobility thermoelectric materials using topology

2021 Fiscal Year Final Research Report

• Project/Area Number: 19K15436
• Research Category: Grant-in-Aid for Early-Career Scientists
• Allocation Type: Multi-year Fund
• Review Section: Basic Section 29010:Applied physical properties-related
• Research Institution: Shimane University
• Principal Investigator: Usui Hidetomo 島根大学, 学術研究院理工学系, 助教 (10722902)
• Project Period (FY): 2019-04-01 – 2022-03-31
• Keywords: 熱電効果 / 第一原理計算

Outline of Final Research Achievements

The thermoelectric effect refers to the phenomenon of conversion from heat to electricity or from electricity to heat. Because of its characteristics, it is attracting attention as a possible solution to energy problems through power generation using waste heat. However, there are not many materials with high performance, and theoretical design guidelines are needed. In this study, we theoretically studied a compound with a triangular lattice structure having high mobility due to its topological origin. As a result, theoretical analyses were performed for 25 1-2-2 Zintl-phase compounds, and we found a factor for obtaining high thermoelectric performance materials and found some high-performance thermoelectric materials. We studied the origin of thermoelectric performance for various materials exhibiting axis-dependent conduction polarity.

Free Research Field

物性理論

Academic Significance and Societal Importance of the Research Achievements

熱電物質は半導体の一部の元素を置換する、いわゆるキャリアドープを行うことで、初めてその性能を実験的に測定することが可能となる。このような元素置換を行うことは実験的にコストが大きいため、理論的に新規物質を提案することには大きな意義がある。本研究では新しい熱電物質設計指針の提案と、新規物質の提案を行うことができた。本研究成果により、実際に新規高性能熱電物質の合成報告が期待される。また、新しい設計指針として提案した新規パラメータは、今回計算した物質以外でも一般的に利用できるものである。このパラメータの導入により、理論による新規物質探索の発展が期待される。