First-principles calculation approaches for semiconductor-liquid interfaces with space-charge layer, electric double layer and bias effect

2017 Fiscal Year Final Research Report

• Project/Area Number: 15K05138
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Condensed matter physics I
• Research Institution: National Institute for Materials Science
• Principal Investigator: Tateyama Yoshitaka 国立研究開発法人物質・材料研究機構, エネルギー・環境材料研究拠点, グループリーダー (70354149)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: 物性基礎論 / 表面界面物性 / 触媒・化学プロセス / 化学物理 / 計算物理

Outline of Final Research Achievements

Though first-principles simulation researches on electrochemical phenomena increase in these days, the applied methods have not taken into account several crucial properties yet. The examples are space-charge layer in semiconductor interface with solution, ion transport across the interfaces etc. To deal with these properties and make a comprehensive elucidation, we have addressed (1) method development for interfacial electron-hole carriers as well as ions, and (2) first-principles calculation analyses of the issues associated with those “charged” bodies as well as comparison between the space-charge layer and electric double layer. Then, we elucidated many novel aspects on the behaviors of electron-hole carriers and ions at the interfaces and made a certain progress in the development. The obtained insights will be useful for future improvement of the efficiency of catalysts and batteries.

Free Research Field

計算物質科学