Elucidation of the initial processes of organic graphoepitaxy at the molecular level

2017 Fiscal Year Final Research Report

• Project/Area Number: 15K04674
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Thin film/Surface and interfacial physical properties
• Research Institution: Tohoku University
• Principal Investigator: IKEDA Susumu 東北大学, 材料科学高等研究所, 准教授 (20401234)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: 有機半導体 / グラフォエピタキシー / 分子動力学シミュレーション / 面内配向 / セクシチオフェン / ペンタセン

Outline of Final Research Achievements

Graphoepitaxy is an artificial epitaxial thin film growth on the substrate surfaces with artificial microstructures. Although we reported the graphoepitaxy of organic semiconductor molecules in 2006, the mechanism of the in-plane oriented growth has not been clarified. In this study, molecular dynamics (MD) simulations were applied to the elucidation of the initial processes of the organic graphoepitaxy at the molecular level. First, the models of the grooved substrates were made and behavior of organic semiconductor molecules in the groove was simulated. By MD simulations, in-plane orientations observed in the experiments were reproduced. Furthermore, the overall processes including deposition and crystallization were also reproduced in MD simulations. MD simulations worked well to visualize the movement of individual molecules and to clarify how the orientations of crystals are arranged and adjusted to the edge of the microgrooves.

Free Research Field

薄膜・表面界面物性