Development of computational techniques for discovering novel semiconductors from first principles

2017 Fiscal Year Final Research Report

• Project/Area Number: 15H05541
• Research Category: Grant-in-Aid for Young Scientists (A)
• Allocation Type: Single-year Grants
• Research Field: Physical properties of metals/Metal-base materials
• Research Institution: Tokyo Institute of Technology
• Principal Investigator: Kumagai Yu 東京工業大学, 元素戦略研究センター, 特任准教授 (00722464)
• Research Collaborator: OBA Fumiyasu ; TSUNODA Naoki
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: 半導体 / 第一原理計算 / 点欠陥

Outline of Final Research Achievements

Thanks to the progress on the computer power and first-principles calculation techniques, it becomes possible to seek for new materials from first-principles calculations nowadays. As a result, computational material databases have been continuously developed by some groups in the world in the past decade. Such databases are very useful for discovering novel materials. However, discovery of new semiconductors with such databases was difficult in general because physical properties related to semiconductor applications are widespread, and some of them are difficult or even impossible to calculate from first-principles. Therefore, in this study, we have developed theory, calculation techniques and programs that are indispensable for discovering semiconductor materials from first-principles calculations.

Free Research Field

半導体理論