Computational approaches to microscopic control of wettability in liquid processes for fabricating semiconductors

2016 Fiscal Year Final Research Report

• Project/Area Number: 15K21023
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Composite materials/Surface and interface engineering; Device related chemistry
• Research Institution: Japan Advanced Institute of Science and Technology
• Principal Investigator: Hongo Kenta 北陸先端科学技術大学院大学, 先端科学技術研究科, 助教 (60405040)
• Research Collaborator: MAEZONO RYO 北陸先端科学技術大学院大学, 先端科学技術研究科, 准教授
• Project Period (FY): 2015-04-01 – 2017-03-31
• Keywords: 表面・界面物性 / 濡れ性 / シミュレーション / 化学物理 / 第一原理計算 / 量子モンテカルロ法 / 分子間力 / モデリング

Outline of Final Research Achievements

We have proposed a new ab initio scheme to evaluate the Hamaker constant that is industrially useful for wettability control. Combined with our highly accurate ab initio method, the scheme applied to benzene as benchmark provided an accurate value of the constant comparable with experiments, which validates our scheme. We also applied the scheme to cyclohexasilane that is used as precursor ink to fabricate amorphous silicon thin films, getting a physically reasonable value of Hamaker constant. Thus, our developed methodology can be expected to make it possible to carry out various molecular dynamics simulations for wettability analysis of ink droplets. Such simulations would be necessary toward practical application of the next-generation liquid process (printed electronics) that is a more saving and lower environmental impact technique for fabricating various type of semiconductors, without using an expensive vacuum equipment in the conventional processes.

Free Research Field

計算材料科学