Theoretical study of polaron transport of organic semiconductors using wave-packet dynamics

2013 Fiscal Year Final Research Report

• Project/Area Number: 24760024
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Thin film/Surface and interfacial physical properties
• Research Institution: University of Tsukuba
• Principal Investigator: ISHII Hiroyuki 筑波大学, 数理物質系, 助教 (00585127)
• Project Period (FY): 2012-04-01 – 2014-03-31
• Keywords: 物性理論 / 分子性固体 / 半導体物性

Research Abstract

Recently the organic semiconductors are expected to be a candidate of next generation device materials and attract much attention. To clarify the unknown charge transport mechanism of organic semiconductors from an atomistic viewpoint, I developed the large-scale quantum transport calculation method called as the "Time-Dependent Wave-Packet Diffusion method", which enable us to simulate the charge transport properties of molecular crystals consisting of a few million small molecules. I extracted the material parameters from the density functional theory calculations including the van der Waals interactions, and then I investigated the difference of transport properties between the pentacene and rubrene single crystals. Furthermore, I have studied numerically the Hall effects of these organic semiconductors.

Research Products

• [Journal Article] Strong anisotropy of momentum- relaxation time induced by intermolecular vibrations (2013)
  • Author(s): Hiroyuki Ishii, Nobuhiko Kobayashi, Kenji Hirose
  • Journal Title: Physical Review B Volume: vol. 88 Pages: 205208-1—205208-6
  • DOI: 10.1103/PhysRevB.88.205208
  • Peer Reviewed
• [Presentation] Dynamical and static disorder effects on charge transport property of organic semiconductors (2014)
  • Author(s): Hiroyuki Ishii, Nobuhiko Kobayashi, Kenji Hirose
  • Organizer: American Physical Society, March meeting
  • Place of Presentation: Denver, Colorado, USA
  • Year and Date: 20140303-07
• [Presentation] 原子・分子描像に基づいた大規模電子伝導計算法の開発とその応用 (2013)
  • Author(s): 石井宏幸
  • Organizer: 表面科学若手勉強会
  • Place of Presentation: 筑波大学
  • Year and Date: 20131129-30
• [Presentation] 時間依存波束拡散法を用いた有機半導体のキャリア輸送計算 (2013)
  • Author(s): 石井宏幸
  • Organizer: 日本物理学会2013年秋季大会
  • Place of Presentation: 徳島大学常三島キャンパス
  • Year and Date: 20130925-28
• [Presentation] Molecular Vibration Effects on Charge Transport of Organic Semiconductors–Time-Dependent Wave-Packet Diffusion Method - (2013)
  • Author(s): Hiroyuki Ishii, Nobuhiko Kobayashi, Kenji Hirose
  • Organizer: The 14th International Conference on the Formation of Semiconductor interfaces (ICFSI14)
  • Place of Presentation: Gyeongju, Korea
  • Year and Date: 20130630-0705
• [Book] Electronic processes in organic electronics : Bridging electron states and device properties (2014)
  • Author(s): H. Ishii, K. Kudo, T. Nakayama, N. Ueno, Y. Nakayama, S. Kera, F. Bussolotti, S. Duhm, A. Hinderhofer, M. Nakamura, T. Karatsu, T. Fujikawa, H. Ishii, K. Kaneko, K. Nishikawa, T. Yamada
  • Publisher: Springer Japan(印刷中)
• [Remarks]
  • URL: http://www.bk.tsukuba.ac.jp/~ishii/index.html