Non-equilibrium quantum transport theory for current and noise of single molecules and organized molecular networks

2017 Fiscal Year Final Research Report

• Project Area: Molecular Architectonics: Orchestration of Single Molecules for Novel Function
• Project/Area Number: 25110009
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: National Institute of Advanced Industrial Science and Technology
• Principal Investigator: ASAI Yoshihiro 国立研究開発法人産業技術総合研究所, 機能材料コンピュテーショナルデザイン研究センター, 研究センター長 (20192461)
• Co-Investigator(Kenkyū-buntansha): Buerkle Marius 国立研究開発法人産業技術総合研究所, 機能材料コンピュテーショナルデザイン研究センター, 主任研究員 (00756661) ; 中村 恒夫 国立研究開発法人産業技術総合研究所, 機能材料コンピュテーショナルデザイン研究センター, 主任研究員 (30345095) ; 宮崎 剛英 国立研究開発法人産業技術総合研究所, 機能材料コンピュテーショナルデザイン研究センター, 副研究センター長 (10212242)
• Research Collaborator: BUERKLE Marius 日本学術振興会, 外国人特別研究員
• Project Period (FY): 2013-06-28 – 2018-03-31
• Keywords: 非平衡量子伝導理論 / 第一原理計算 / 分子エレクトロニクス / ナノエレクトロニクス

Outline of Final Research Achievements

The science of single molecular electronics has already been largely improved owing to rapid developments in precise experimental measurements, theory and computational simulations based on it. Here, we redefined the problem as a practical engineering problem and extended the frontier of theoretical researches to help it. As such, we clarified (1) a material design rule for the non-linear and bistable electrical properties useful to the stochastic resonance applications, (2) material factors controlling the electric noise, (3) design rule for the electrical property of the organized single molecular network in terms of elementary component of single molecules, and (4) basic science of heat conduction at nanoscale interface.

Free Research Field

物性理論、計算物理、化学物理・理論化学、計算エレクトロニクス