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Statistical mechanical approach to study charge separation and recombination in organic photovoltaic materials

Research Project

Project/Area Number 15K05406
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionNational Institute of Advanced Industrial Science and Technology

Principal Investigator

Seki Kazuhiko  国立研究開発法人産業技術総合研究所, 材料・化学領域, 上級主任研究員 (60344115)

Research Collaborator Wojcik Mariusz  
Project Period (FY) 2015-04-01 – 2019-03-31
Project Status Completed (Fiscal Year 2018)
Budget Amount *help
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2018: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2017: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2016: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2015: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Keywordsエキシトン / 拡散 / 再結合 / 有機薄膜太陽電池 / 電荷分離 / 電荷再結合 / 電荷移動度 / 励起子 / 有機太陽電池 / 電場 / 易動度
Outline of Final Research Achievements

In organic photovoltaic cell materials, the dissociation of photogenerated charge pairs occurs against a strong Coulomb binding energy. The strength of Coulomb binding energy can be characterized by the Onsager radius, which is defined as the distance at which the Coulomb binding energy is equal to the thermal energy. We studied sensitivity of the ultimate dissociation yield to the assumed form of angular dependence of the charge separation rate using the Marcus equation. Using the exact numerical results, we have shown that this sensitivity is very limited because of length scale separation between the Onsager radius and the molecular scale. By assuming length scale separation, we have derived an analytical expression that describes the electric field dependence of dissociation yield. We have also shown that the field effect on the electron-hole separation probability in donor-acceptor heterojunction systems is weaker than in homogeneous systems by using lattice simulation results.

Academic Significance and Societal Importance of the Research Achievements

有機太陽電池の光吸収、電荷分離、電荷輸送の一連の過程を理論的に研究することにより、光電変換効率を上げるための指針を得ることができる。学術的には、電荷対の解離確率が電場に強く依存する事は、最初にOnsagerによって示された。Onsagerが求めたのは点電荷の解離確率であるが、分子性を考慮した厳密解が既に知られている。その結果はOnsagerの結果よりも複雑過ぎるという欠点があった。本研究では、厳密解を用いて数値解を得る際の注意点を明らかにし、誘電率が低い極限で成立する電場依存性を表す簡便な近似解を求めた。誘電率に対する制約があるが、実験の解析やシミュレーションに組み込むことが可能である。

Report

(5 results)
  • 2018 Annual Research Report   Final Research Report ( PDF )
  • 2017 Research-status Report
  • 2016 Research-status Report
  • 2015 Research-status Report

Research Products

(28 results)

All 2019 2018 2017 2016 2015 Other

All Int'l Joint Research Journal Article Presentation

  • [Int'l Joint Research] Lodz University of Technology(ポーランド)

    • Related Report
      2017 Research-status Report
  • [Int'l Joint Research] Lodz University of Technology(Poland)

    • Related Report
      2016 Research-status Report
  • [Int'l Joint Research] Indian Institute of Science(India)

    • Related Report
      2016 Research-status Report
  • [Int'l Joint Research] ウッジ工科大学(ポーランド)

    • Related Report
      2015 Research-status Report
  • [Int'l Joint Research] インド理科大学院(インド)

    • Related Report
      2015 Research-status Report
  • [Journal Article] Motional narrowing under Markovian and non-Markovian hopping transitions in inhomogeneous broadened absorption line shape2019

    • Author(s)
      K. Seki and K. Marumoto
    • Journal Title

      Physical Review E 印刷中

      Volume: 99

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Diffusion-Mediated Delayed Fluorescence by Singlet Fission and Geminate Fusion of Correlated Triplets2018

    • Author(s)
      Seki Kazuhiko、Sonoda Yoriko、Katoh Ryuzi
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 122 Pages: 11659-11670

    • DOI

      10.1021/acs.jpcc.8b02234

    • Related Report
      2018 Annual Research Report 2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Electric Field-Assisted Dissociation Yield of Bound Charge Pairs in Low Permittivity Materials2017

    • Author(s)
      Seki Kazuhiko、Wojcik Mariusz
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 121 Pages: 3632-3641

    • DOI

      10.1021/acs.jpcc.6b12470

    • Related Report
      2017 Research-status Report 2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Geminate electron-hole recombination in organic photovoltaic cells. A semi-empirical theory2017

    • Author(s)
      Wojcik Mariusz、Nowak Artur、Seki Kazuhiko
    • Journal Title

      The Journal of Chemical Physics

      Volume: 146 Pages: 054101-054101

    • DOI

      10.1063/1.4974812

    • Related Report
      2017 Research-status Report 2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Temperature scaling of effective polaron mobility in energetically disordered media2016

    • Author(s)
      関和彦, Mariusz Wojcik
    • Journal Title

      The Journal of Chemical Physics

      Volume: 145

    • DOI

      10.1063/1.4958835

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Anomalous dimensionality dependence of diffusion in a rugged energy landscape: How pathological is one dimension?2016

    • Author(s)
      関和彦,Kaushik Bagchi, and Biman Bagchi
    • Journal Title

      The Journal of Chemical Physics

      Volume: 144

    • DOI

      10.1063/1.4948936

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Relationship between entropy and diffusion: A statistical mechanical derivation of Rosenfeld expression for a rugged energy landscape2015

    • Author(s)
      K. Seki and B. Bagchi
    • Journal Title

      Journal of Chemical Physics

      Volume: 143

    • DOI

      10.1063/1.4935969

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] 有機電荷輸送層における電荷移動に対する理論的研究2015

    • Author(s)
      関 和彦
    • Journal Title

      電子情報通信学会技術研究報告

      Volume: 115 Pages: 1-6

    • Related Report
      2015 Research-status Report
  • [Presentation] 有機媒質中での電荷分離効率に及ぼす外部電場の効果2018

    • Author(s)
      関 和彦, Mariusz Wojcik
    • Organizer
      日本物理学会第73回年次大会
    • Related Report
      2018 Annual Research Report
  • [Presentation] エキシトンの電荷移動錯体を経由する電荷分離効率に対する理論2018

    • Author(s)
      関 和彦, Mariusz Wojcik
    • Organizer
      第65回応用物理学会
    • Related Report
      2018 Annual Research Report
  • [Presentation] Theoretical study on fundamental kinetic processes in photoelectric and photoelectrochemical conversion2018

    • Author(s)
      関 和彦
    • Organizer
      Pulse 2018 with RKCM
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical study on fundamental kinetic processes in photoelectric conversion2018

    • Author(s)
      関 和彦
    • Organizer
      DICB-2019
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Diffusion-Limited Delayed Fluorescence as a Signature of Singlet Fission and Triplet Fusion of Correlated Triplets2018

    • Author(s)
      関 和彦,加藤隆二,園田 与理子
    • Organizer
      2018 MRS fall meeting
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] エキシトンの電荷移動錯体を経由する電荷分離効率に対する理論2018

    • Author(s)
      関 和彦、Mariusz Wojcik
    • Organizer
      第65回応用物理学会
    • Related Report
      2017 Research-status Report
  • [Presentation] 有機媒質中での電荷分離効率に及ぼす外部電場の効果2018

    • Author(s)
      関 和彦、Mariusz Wojcik
    • Organizer
      日本物理学会第73回年次大会
    • Related Report
      2017 Research-status Report
  • [Presentation] 有機媒質中での電荷分離効率に及ぼす分子性および外部電場の効果2017

    • Author(s)
      関 和彦、Mariusz Wojcik
    • Organizer
      2017年光化学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] Dissociation yield of charge pairs in organic photovoltaic cells with and without an external electric field2017

    • Author(s)
      関 和彦、Mariusz Wojcik
    • Organizer
      81PMM IUPAC
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] Equivalent Circuit Representation of Hysteresis in Solar Cells Caused by Interface Charge Accumulation2017

    • Author(s)
      関 和彦
    • Organizer
      PSCO 2017
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] エネルギー的な乱れのある分子固体中での有効易動度の温度依存性2016

    • Author(s)
      関和彦、ボイチック マリウス
    • Organizer
      第63回応用物理学会春季学術講演会
    • Place of Presentation
      東京
    • Year and Date
      2016-03-22
    • Related Report
      2015 Research-status Report
  • [Presentation] Charge carrier transport and recombination in low-permittivity materials2016

    • Author(s)
      関和彦,Mariusz Wojcik
    • Organizer
      CCDNano16
    • Place of Presentation
      ドイツ、ベルリン
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] 異常拡散と反応の干渉効果2016

    • Author(s)
      関和彦
    • Organizer
      「異常拡散現象をめぐる最近の進展」
    • Place of Presentation
      慶應大学日吉(神奈川県横浜市)
    • Related Report
      2016 Research-status Report
    • Invited
  • [Presentation] 有機電荷輸送層における電荷移動に対する理論的研究2015

    • Author(s)
      関和彦
    • Organizer
      電子情報通信学会
    • Place of Presentation
      東京
    • Year and Date
      2015-11-06
    • Related Report
      2015 Research-status Report
    • Invited
  • [Presentation] Analytical Theory on Carrier Transport in Thin Organic Layers using Drift-Diffusion Equation Coupled with Poisson's Equation2015

    • Author(s)
      Kazuhiko Seki
    • Organizer
      International Conference on Charge Transfer and Transport at the Nanoscale (CTTN15)
    • Place of Presentation
      Santiago de Compostela, Spain
    • Year and Date
      2015-09-15
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research

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Published: 2015-04-16   Modified: 2020-03-30  

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