Computational study on development of automatic molecular search methdology and application to next-generation solar cells

2023 Fiscal Year Final Research Report

• Project/Area Number: 19K05390
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 32010:Fundamental physical chemistry-related
• Research Institution: Yokohama City University (2023); Tokyo Metropolitan University (2019-2022)
• Principal Investigator: Imamura Yutaka 横浜市立大学, 生命ナノシステム科学研究科(八景キャンパス), 客員教授 (60454063)
• Project Period (FY): 2019-04-01 – 2024-03-31
• Keywords: 分子自動生成 / 逆問題 / 有機薄膜太陽電池 / インフォマティクス

Outline of Final Research Achievements

In this study, we developed a platform capable of automatically searching for molecules exhibiting specific properties, based on our previous research. Furthermore, we applied this platform to acceptor molecules in organic thin-film solar cells, a next-generation solar cell material, and proposed new materials. Specifically, we optimized the substructures of non-fullerene acceptors for organic thin-film solar cells and generated candidate molecules, such as skeleton molecules with extended conjugated systems. However, the symmetry of the molecules was lost, leaving room for consideration from a synthesis perspective. Furthermore, while there were no qualitative issues, we identified a problem of underestimating the photoelectric conversion efficiency.

Free Research Field

量子化学

Academic Significance and Societal Importance of the Research Achievements

本研究で特定の物性を示す分子を自動探索可能なプラットフォームを開発を実際に行い、有機薄膜太陽電池のアクセプター分子に適用し、妥当な結果を得られたことは意義深い。今回は、アクセプター分子にだけ適用したがドナーにも展開可能であり、また、その他の孤立有機分子に対しても適用可能で、広い素材開発分野での今後の活用が期待される。