Nanoscale Non-Equilibrium Electric Transport Dynamics Based on Density Functional Theory

2014 Fiscal Year Final Research Report

• Project Area: Materials Design through Computics: Complex Correlation and Non-equilibrium Dynamics
• Project/Area Number: 22104007
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: The University of Tokyo
• Principal Investigator: WATANABE Satoshi 東京大学, 工学系研究科, 教授 (00292772)
• Co-Investigator(Kenkyū-buntansha): WATANABE Kazuyuki 東京理科大学, 理学部, 教授 (50221685) ; SOUMA Satofumi 神戸大学, 大学院工学研究科, 准教授 (20432560) ; ONO Tomoya 筑波大学, 計算科学研究センター, 准教授 (80335372)
• Co-Investigator(Renkei-kenkyūsha): SAKAI Akira 京都大学, 大学院工学研究科, 教授 (80143543) ; TADA Tomofumi 東京工業大学, 元素戦略研究センター, 准教授 (40376512) ; YAMAMOTO Takahiro 東京理科大学, 工学部, 准教授 (30408695) ; KONABE Satoru 東京理科大学, 総合研究院, 講師 (40535506) ; HU Chunping 東京理科大学, 理学部, 助教 (00512758) ; SASAOKA Kenji 神戸大学, 自然科学系先端融合研究環重点研究部, 特命助教 (20516364) ; ANDO Yasunobu 東京大学, 大学院工学系研究科, 助教 (00715039) ; MINAMITANI Emi 東京大学, 大学院工学系研究科, 助教 (00457003)
• Project Period (FY): 2010-04-01 – 2015-03-31
• Keywords: 計算物理 / 物性理論 / 密度汎関数法 / 電気伝導 / ナノスケール物性

Outline of Final Research Achievements

Aiming at deeper understanding on nanoscale electric transport phenomena, especially transport dynamics of various aspects, we conducted computational studies mainly based on the density functional theory. Main achievements are as follows. (1) We have got a unified picture of the AC response of nanostructures. (2) We have succeeded in proposing high-performance field-effect transistor using the locally strained graphene channel and a new type of pure spin current generation device utilizing the quantum pumping effect and the edge spin polarization. (3) We have clarified laser-assisted field emission behaviors from graphene nanoribbons and silicene nanoribbons. (4) New method has been developed for the consideration of bias voltage. (5) We have succeeded in drastically speeding up the first-principles transport calculation code for large systems by adopting a novel algorithm.

Free Research Field

計算材料物理