Design of high mobility organic semiconductors based on carrier transport theory

2019 Fiscal Year Final Research Report

• Project/Area Number: 17H02780
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Thin film/Surface and interfacial physical properties
• Research Institution: University of Tsukuba
• Principal Investigator: KOBAYASHI Nobuhiko 筑波大学, 数理物質系, 教授 (10311341)
• Project Period (FY): 2017-04-01 – 2020-03-31
• Keywords: 有機半導体 / 電気伝導 / 理論

Outline of Final Research Achievements

We have developed the first-principles electron transport calculation program SAKE to analyze electronic states and electron transport properties of organic materials, and clarified the intramolecular current and its structure dependence. In addition, by analyzing the effect of molecular orbital hybridization in the valence band of organic semiconductors, the hybridization effect of the highest occupied molecular orbital (HOMO) and the second HOMO is analytically derived, and a design guideline for higher mobility materials by the effect of the second HOMO was developed. Furthermore, the crystal structure was calculated from the chemical structural formula of the molecule, the electronic state calculation and the electron-phonon interaction analysis were performed, and the mobility of the organic crystal was predicted by the time-dependent wave packet diffusion method. We have successfully demonstrated high mobility organic semiconductor design based on carrier transport theory.

Free Research Field

物性理論

Academic Significance and Societal Importance of the Research Achievements

有機半導体は、近年単結晶化と様々な新規分子合成による伝導機能の性能向上が著しく、塗布型プロセス製造法の発展とともに、次世代電子デバイス材料として強く期待されている。この有機半導体のさらなる伝導特性の性能向上にはキャリア輸送理論に基づく有機半導体設計のための方法論の構築が求められていた。ここで作成実証された理論は今後の有機半導体材料開発に貢献でき、学術的意義および社会的意義は大きい。