Large-scale first-principles simulations of non-adiabatic and non-equilibrium phenomena in nano-structured materials

2018 Fiscal Year Final Research Report

• Project/Area Number: 16K05478
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Mathematical physics/Fundamental condensed matter physics
• Research Institution: Kumamoto University
• Principal Investigator: Shimojo Fuyuki 熊本大学, 大学院先端科学研究部(理), 教授 (60253027)
• Co-Investigator(Kenkyū-buntansha): 高良 明英 熊本大学, 事務局, 教室系技術職員 (70537092)
• Research Collaborator: MISAWA Masaaki ; KUMAZOE Hiroyuki ; UCHIDA Yuichi
• Project Period (FY): 2016-04-01 – 2019-03-31
• Keywords: 構造不規則系 / 非断熱過程 / ナノ組織化 / 第一原理計算 / 計算物理 / シミュレーション

Outline of Final Research Achievements

We have investigated the chemical reaction processes involving ions and electrons in nano-structured materials under electronic excitation by non-adiabatic and non-equilibrium first-principles molecular-dynamics simulations. The relation between the atomic structure and the excitation density in molybdenum di-sulphide is clarified. The life time of excitons in titanium di-oxide nanosheets is studied in relation to oxygen defects. By investigating the chemical reaction between molybdenum tri-oxide and sulphur molecules, the production process of molybdenum di-sulphide is discussed. Also, the mechanism of discharge reaction at the electrode of lithium-ion battery is examined based on the simulations of the desorption process of lithium ions from iron oxide clusters.

Free Research Field

物性物理学

Academic Significance and Societal Importance of the Research Achievements

本研究では、ナノメートルスケールでイオンや電子が起こす反応過程を第一原理的に調べ種々の成果を得た。これらの知見は、リチウムイオン電池電極における化学反応過程の最適化や有機太陽電池におけるエネルギー輸送過程の効率化等を考える上で有用であり、環境負荷が小さく再生可能な新エネルギーを有効利用した持続可能な次世代エネルギー社会の構築へ繋がるものである。