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Theoretical clarification of photo-induced charge separation mechanisms of organic photovoltaics

Research Project

Project/Area Number 24550006
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionTohoku University

Principal Investigator

TAMURA Hiroyuki  東北大学, 原子分子材料科学高等研究機構, 助教 (60390655)

Project Period (FY) 2012-04-01 – 2015-03-31
Project Status Completed (Fiscal Year 2014)
Budget Amount *help
¥5,720,000 (Direct Cost: ¥4,400,000、Indirect Cost: ¥1,320,000)
Fiscal Year 2014: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2013: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2012: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Keywords有機太陽電池 / 励起子 / 電子移動 / 量子ダイナミックス / 第一原理計算 / 電荷分離 / 有機薄膜太陽電池 / 量子化学 / 量子動力学
Outline of Final Research Achievements

In organic photovoltaics, the mechanism by which free electrons and holes are generated overcoming the Coulomb attraction is a currently much debated topic. To elucidate this mechanism at a molecular level, we carried out a combined electronic structure and quantum dynamical analysis that captures the elementary events from the exciton dissociation to the free carrier generation at polymer/fullerene donor-acceptor hetero-junctions. Our calculations show that experimentally observed efficient charge separations can be explained by a combination of two effects: First, the delocalization of charges which substantially reduces the Coulomb barrier, and second, the vibronically hot nature of the charge transfer state which promotes charge dissociation beyond the barrier.

Report

(4 results)
  • 2014 Annual Research Report   Final Research Report ( PDF )
  • 2013 Research-status Report
  • 2012 Research-status Report
  • Research Products

    (15 results)

All 2014 2013 2012 Other

All Journal Article (10 results) (of which Peer Reviewed: 10 results,  Open Access: 3 results) Presentation (3 results) (of which Invited: 2 results) Remarks (2 results)

  • [Journal Article] Large-scale conductivity-tensor calculations for Hall effects in time-dependent wave-packet diffusion method2014

    • Author(s)
      H. Ishii, H. Tamura, M. Tsukada, N. Kobayashi1, and K. Hirose
    • Journal Title

      Phys. Rev. B

      Volume: 90 Issue: 15

    • DOI

      10.1103/physrevb.90.155458

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Non-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene–fullerene heterojunction2014

    • Author(s)
      K. H. Hughes, B. Cahier, R. Martinazzo, H. Tamura, I. Burghardt
    • Journal Title

      Chem. Phys.

      Volume: 442 Pages: 111-118

    • DOI

      10.1016/j.chemphys.2014.06.015

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Exciton diffusion length and charge mobility in donor and acceptor materials in organic photovoltaics: Tetrabenzoporphyrin and silylmethyl[60] fullerene2014

    • Author(s)
      H. Tamura, Y. Matsuo
    • Journal Title

      Chem. Phys. Lett.

      Volume: 598 Pages: 81-85

    • DOI

      10.1016/j.cplett.2014.03.013

    • Related Report
      2014 Annual Research Report 2013 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Ultrafast charge separation in organic photovoltaics enhanced by charge delocalization and vibronically hot exciton dissociation2013

    • Author(s)
      H. Tamura, I. Burghardt.
    • Journal Title

      J. Am. Chem. Soc.

      Volume: 135 Issue: 44 Pages: 16364-16367

    • DOI

      10.1021/ja4093874

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Potential barrier and excess energy for electron-hole separation from the charge-transfer exciton at donor-acceptor heterojunctions of organic solar cells2013

    • Author(s)
      H. Tamura, I. Burghardt.
    • Journal Title

      J. Phys. Chem. C

      Volume: 117 Issue: 29 Pages: 15020-15025

    • DOI

      10.1021/jp406224a

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Theoretical Analysis on the Optoelectronic Properties of Single Crystals of Thiophene-furan-phenylene Co-Oligomers: Efficient Photoluminescence due to Molecular Bending2013

    • Author(s)
      Hiroyuki Tamura, Ikutaro Hamada, Hui Shang, Kazuaki Oniwa, Md. Akhtaruzzaman, Tienan Jin, Naoki Asao, Yoshinori Yamamoto, Thangavel Kanagasekaran, Hidekazu Shimotani, Susumu Ikeda, and Katsumi Tanaigaki
    • Journal Title

      J. Phys. Chem. C

      Volume: 117 Issue: 16 Pages: 8072-8078

    • DOI

      10.1021/jp400646n

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Influence of Strong Electron-Phonon Coupling and Dynamic Lattice Disorder on the Hall Effect in Organic Crystals2013

    • Author(s)
      H. Tamura, M. Tsukada, H. Ishii, N. Kobayashi, and K. Hirose
    • Journal Title

      Phys. Rev. B

      Volume: 87

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Quantum dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction2012

    • Author(s)
      H. Tamura, R. Martinazzo, M. Ruckenbauer, and I. Burghardt
    • Journal Title

      J. Chem. Phys.

      Volume: 137

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Roles of intramolecular and intermolecular electron-phonon coupling on the formation and transport of large polarons in organic semiconductors2012

    • Author(s)
      H. Tamura, M. Tsukada, H. Ishii, N. Kobayashi, and K. Hirose
    • Journal Title

      Phys. Rev. B 86

      Volume: 86

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Role of Intermolecular Charge Delocalization on Electron Transport in Fullerene Aggregates2012

    • Author(s)
      H. Tamura and M. Tsukada
    • Journal Title

      Phys. Rev. B

      Volume: 85

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Presentation] 有機薄膜太陽電池の光電変換機構の理論研究2014

    • Author(s)
      田村宏之
    • Organizer
      日本化学会東北大会
    • Place of Presentation
      山形大学
    • Year and Date
      2014-09-21
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] How does electron-hole pair separate into free carriers at donor-acceptor interfaces overcoming the Coulomb attraction? : Theoretical analysis for clarifying the mechanism2014

    • Author(s)
      Hiroyuki Tamura
    • Organizer
      EMN summer meeting
    • Place of Presentation
      Cancun, Mexico
    • Year and Date
      2014-06-09 – 2014-06-12
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] どのように電子-正孔対がドナー-アクセプター界面でクーロン障壁を越えてフリーキャリアへ分離するのか:機構解明のための理論研究

    • Author(s)
      田村宏之
    • Organizer
      応用物理学会
    • Place of Presentation
      青山学院大学
    • Related Report
      2013 Research-status Report
  • [Remarks] プレスリリース「有機薄膜太陽電池の電荷損失を防ぐ要因を理論的に解明」(2013 11/11)

    • URL

      http://www.wpi-aimr.tohoku.ac.jp/jp/news/press/2013/20131111_000425.html

    • Related Report
      2013 Research-status Report
  • [Remarks] 東北大学WPI-AIMRリサーチハイライト「太陽電池: 電荷分離が高効率化の鍵」

    • URL

      http://research.wpi-aimr.tohoku.ac.jp/jpn/research/805

    • Related Report
      2013 Research-status Report

URL: 

Published: 2013-05-31   Modified: 2019-07-29  

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