Development of large-scale quantum transport simulation method and application to nano-carbon materials and organic semiconductors

• Project/Area Number: 22810003
• Research Category: Grant-in-Aid for Research Activity Start-up
• Allocation Type: Single-year Grants
• Research Field: Nanostructural science
• Research Institution: University of Tsukuba
• Principal Investigator: ISHII Hiroyuki 筑波大学, 数理物質系, 助教 (00585127)
• Project Period (FY): 2010 – 2011
• Project Status: Completed (Fiscal Year 2011)
• Budget Amount: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000); Fiscal Year 2011: ¥1,365,000 (Direct Cost: ¥1,050,000、Indirect Cost: ¥315,000); Fiscal Year 2010: ¥1,365,000 (Direct Cost: ¥1,050,000、Indirect Cost: ¥315,000)
• Keywords: 伝導理論 / 時間依存 / 波束ダイナミクス / 分子動力学 / カーボンナノチューブ / グラフェン / 有機半導体 / 計算物理 / 量子伝導 / ナノカーボン / 有機薄膜 / 波束

Research Abstract

To clarify the transport properties of various materials from the atomistic viewpoint, I developed the Time-dependent Wave-packet diffusion method. Furthermore, by taking the polaron effects into account, I have succeeded in calculating transport properties of organic materials. As the results, I clarified numerically the carrier-scattering mechanism of graphene nanoribbons with realistic edge roughness and organic thin films.

Research Products

• [Journal Article] Hall conductivity calculations by thetime-dependent wave-packet diffusion method (2011)
  • Author(s): H. Ishii, N. Kobayashi, K. Hirose
  • Journal Title: Physical Review B Volume: 83 Issue: 23 Pages: 233403-233403
  • DOI: 10.1103/physrevb.83.233403
  • Peer Reviewed
• [Journal Article] Multi-Scale Quantum Transport Simulations from Atomistic Levels (2011)
  • Author(s): 広瀬賢二、石井宏幸、小林伸彦
  • Journal Title: Journal of the Vacuum Society of Japan Volume: 54 Issue: 10 Pages: 501-506
  • DOI: 10.3131/jvsj2.54.501
  • NAID: 10029839858
  • ISSN: 1882-2398, 1882-4749
  • Peer Reviewed
• [Journal Article] Order-N electron transport calculations from ballistic to diffusive regime by a time-dependent wave-packet diffusion method : Application to transport properties of carbon nanotubes (2010)
  • Author(s): H. Ishii, N. Kobayashi, K. Hirose
  • Journal Title: Physical Review B Volume: 82 Issue: 8
  • DOI: 10.1103/physrevb.82.085435
  • NAID: 120007137944
  • Peer Reviewed
• [Journal Article] Edge-Phonon Scattering Effects on Electron Transport of Graphene Nanoribbons (2010)
  • Author(s): H. Ishii, N. Kobayashi, K. Hirose
  • Journal Title: Applied Physics Express Volume: 3 Issue: 9 Pages: 095102-095102
  • DOI: 10.1143/apex.3.095102
  • NAID: 10026690609
  • Peer Reviewed
• [Journal Article] Order-N electron transport calculations from ballistic to diffusive regime by a time-dependent wave-packet diffusion method : Application to transport properties of carbon nanotubes (2010)
  • Author(s): H.Ishii, N.Kobayashi, K.Hirose
  • Journal Title: Physical Review B Volume: 82
  • NAID: 120007137944
  • Peer Reviewed
• [Journal Article] Edge-Phonon Scattering Effects on Electron Transport of Graphene Nanoribbons (2010)
  • Author(s): H.Ishii, N.Kobayashi, K.Hirose
  • Journal Title: Applied Physics Express Volume: 3 Pages: 617-620
  • NAID: 10026690609
  • Peer Reviewed
• [Presentation] 波束ダイナミクス法を用いた有機半導体のキャリア伝導計算 (2012)
  • Author(s): 石井宏幸
  • Organizer: 日本物理学会第67回年次大会
  • Place of Presentation: 関西学院大学
  • Year and Date: 2012-03-24
• [Presentation] 波束ダイナミクス法を用いた有機半導体のキャリア伝導計算 (2012)
  • Author(s): 石井宏幸
  • Organizer: 日本物理学会第67回年次大会
  • Place of Presentation: 関西学院大学西宮上ヶ原キャンパス
  • Year and Date: 2012-03-24
• [Presentation] 波束ダイナミクスによる有機半導体のキャリア伝導計算 (2012)
  • Author(s): 石井宏幸
  • Organizer: 第59回応用物理学関係連合講演会
  • Place of Presentation: 早稲田大学
  • Year and Date: 2012-03-16
• [Presentation] 波束ダイナミクスによる有機半導体のキャリア伝導計算 (2012)
  • Author(s): 石井宏幸
  • Organizer: 第59回応用物理学関係連合講演会
  • Place of Presentation: 早稲田大学早稲田キャンパス
  • Year and Date: 2012-03-16
• [Presentation] Charge transport calculations of organic semiconductors by the time-dependent wave-packet diffusion method (2012)
  • Author(s): H. Ishii
  • Organizer: 2012 American Physical Society March meeting
  • Place of Presentation: Boston, MA,USA
  • Year and Date: 2012-03-02
• [Presentation] Charge transport calculations of organic semiconductors by the time-dependent wave-packet diffusion method (2012)
  • Author(s): 石井宏幸
  • Organizer: 2012 American Physical Society March Meeting
  • Place of Presentation: Boaton, MA, USA
  • Year and Date: 2012-03-02
• [Presentation] Order-N electron transport calculations for ballistic, diffusive, and polaron transport regimes (2011)
  • Author(s): H. Ishii
  • Organizer: The 14th Asian workshop on First-Principles Electronic Structure Calculations
  • Place of Presentation: 東京大学
  • Year and Date: 2011-10-31
• [Presentation] Order-N electron transport calculations for ballistic, diffusive, and polar on transport regimes (2011)
  • Author(s): 石井宏幸
  • Organizer: The 14th Asian workshop on First-Principles Electronic Structure Calculations
  • Place of Presentation: 東京大学(招待講演)
  • Year and Date: 2011-10-31
• [Presentation] Order-N Transport Calculations by a Time-dependentWave-packet Diffusion method : Applicationto Pi-conjugated Materials (2011)
  • Author(s): H. Ishii
  • Organizer: BIT's 1st annual World Congress of Nano S & T
  • Place of Presentation: 大連、中国
  • Year and Date: 2011-10-23
• [Presentation] Order-N Transport Calculations by a Time-dependent Wave-packet Diffu sion method : Application to Pi-conjugated Materials (2011)
  • Author(s): 石井宏幸
  • Organizer: BIT's 1^<st> annual World Congress of Nano S&T
  • Place of Presentation: 大連、中国(招待講演)
  • Year and Date: 2011-10-23
• [Presentation] 単結晶有機薄膜のキャリア輸送とホール伝導度計算 (2011)
  • Author(s): 石井宏幸
  • Organizer: 日本物理学会第66回年次大会
  • Place of Presentation: 富山大学五福キャンパス
  • Year and Date: 2011-09-22
• [Presentation] 単結晶有機半導体のキャリア伝導シミュレーション (2011)
  • Author(s): 石井宏幸
  • Organizer: 第72回応用物理学会
  • Place of Presentation: 山形大学小白川キャンパス
  • Year and Date: 2011-09-01
• [Presentation] Charge Transport Calculations of Organic Molecular Crystals by Time-Dependent Wave-Packet Diffusion Method (2011)
  • Author(s): H. Ishii
  • Organizer: International Conference on the Formation of Semiconductor Interfaces
  • Place of Presentation: Prague, Czech Republic
  • Year and Date: 2011-07-07
• [Presentation] 単結晶有機半導体のホール伝導度計算 (2011)
  • Author(s): 石井宏幸、小林伸彦、植村隆文、竹谷純一、広瀬賢二
  • Organizer: 日本物理学会第66回年次大会
  • Place of Presentation: 新潟大学
  • Year and Date: 2011-03-28
• [Presentation] 時間依存波束拡散法を用いたナノカーボン系の大規模電気伝導計算 (2010)
  • Author(s): 石井宏幸
  • Organizer: 日本物理学会2010年秋季大会
  • Place of Presentation: 大阪府立大学
  • Year and Date: 2010-09-26
• [Presentation] Transport calculations of carbon nanotubes by the Order-N TD-WPD method (2010)
  • Author(s): H. Ishii
  • Organizer: 18^<th> International Vacuum Congress
  • Place of Presentation: 北京、中国
  • Year and Date: 2010-08-24
• [Remarks]
  • URL: http://www.bk.tsukuba.ac.jp/~ishii/index.html
• [Remarks]
  • URL: http://www.bk.tsukuba.ac.jp/~ishii/index.html
• [Remarks]
  • URL: http://www.bk.tsukuba.ac.jp/~ishii/index.html