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

• 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
• Project Status: Completed (Fiscal Year 2013)
• Budget Amount: ¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000); Fiscal Year 2013: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000); Fiscal Year 2012: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
• Keywords: 物性理論 / 分子性固体 / 半導体物性 / 有機半導体 / 電子伝導 / シミュレーション / Hall効果 / ポーラロン / ホール効果

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 of single-crystal organic semiconductors (2013)
  • Author(s): H.Ishii, N.Kobayashi, K.Hirose
  • Journal Title: Phys. Rev. B Volume: 88 Issue: 20 Pages: 205208-205208
  • DOI: 10.1103/physrevb.88.205208
  • Peer Reviewed
• [Journal Article] Roles of intramolecular and intermolecular electron-phonon coupling on the formation and transport of large polarons in organic semiconductors (2012)
  • Author(s): Hiroyuki Tamura
  • Journal Title: Phys. Rev. B Volume: 86 Issue: 3 Pages: 35208-35208
  • DOI: 10.1103/physrevb.86.035208
  • 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
• [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
• [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
• [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
• [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
  • Invited
• [Presentation] Molecular Vibration Effects on Charge Transport of Organic Semiconductors -Time-Dependent Wave-Packet Diffusion Method- (2013)
  • Author(s): Hiroyuki Ishii
  • Organizer: The 14th International Conference on the Formation of Semiconductor interfaces (ICFSI14)
  • Place of Presentation: Gyeongju, Korea
• [Presentation] Wave-packet approach to thermal fluctuation effects on charge transport of organic semiconductors (2013)
  • Author(s): H. Ishii, N. Kobayashi, K. Hirose
  • Organizer: 2013 American Physical Society March Meeting
  • Place of Presentation: Baltimore, Maryland, USA
• [Presentation] 有機半導体のホール伝導度計算と分子運動の熱揺らぎ効果 (2013)
  • Author(s): 石井宏幸、深見竜也、植村隆文、竹谷純一、小林伸彦、広瀬賢二
  • Organizer: 日本物理学会 第68回年次大会
  • Place of Presentation: 広島大学
• [Presentation] Wave-packet approach to charge transport coupled with molecular distortions of organic semiconductors (2012)
  • Author(s): H. Ishii, N. Kobayashi, K. Hirose
  • Organizer: 5th International Symposium on Flexible Organic Electronics (ISFOE12)
  • Place of Presentation: Thessaloniki, Greece
• [Presentation] ３次元有機半導体結晶のキャリア伝導シミュレーション (2012)
  • Author(s): 石井宏幸、深見竜也、小林伸彦、植村隆文、竹谷純一、広瀬賢二
  • Organizer: 日本物理学会 2012年秋季大会
  • Place of Presentation: 横浜国立大学
• [Presentation] 有機半導体におけるキャリア伝導の空間異方性・エネルギー依存性～波束ダイナミクスによるアプローチ～ (2012)
  • Author(s): 石井宏幸、植村隆文、竹谷純一、小林伸彦
  • Organizer: 第７３回 応用物理学会 学術講演会
  • Place of Presentation: 愛媛大学、松山大学
• [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)
• [Book] Electronic processes in organic electronics: Bridging electronic 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, N. Kobayashi, T. Fujikawa, H. Ishii, K. Kaneko, K. Nishikawa, T. Yamada
  • Publisher: Springer Japan
• [Remarks]
  • URL: http://www.bk.tsukuba.ac.jp/~ishii/index.html
• [Remarks] 石井宏幸のホームページ
  • URL: http://www.bk.tsukuba.ac.jp/~ishii/index.html
• [Remarks] 石井宏幸のホームページ
  • URL: http://www.bk.tsukuba.ac.jp/~ishii/index.html