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Quantum localization and delocalization of charge carriers in organic semiconducting crystals

Author

Listed:
  • Samuele Giannini

    (University College London)

  • Antoine Carof

    (University College London)

  • Matthew Ellis

    (University College London)

  • Hui Yang

    (University College London)

  • Orestis George Ziogos

    (University College London)

  • Soumya Ghosh

    (University College London)

  • Jochen Blumberger

    (University College London
    Technische Universität München)

Abstract

Charge carrier transport in organic semiconductors is at the heart of many revolutionary technologies ranging from organic transistors, light-emitting diodes, flexible displays and photovoltaic cells. Yet, the nature of charge carriers and their transport mechanism in these materials is still unclear. Here we show that by solving the time-dependent electronic Schrödinger equation coupled to nuclear motion for eight organic molecular crystals, the excess charge carrier forms a polaron delocalized over up to 10–20 molecules in the most conductive crystals. The polaron propagates through the crystal by diffusive jumps over several lattice spacings at a time during which it expands more than twice its size. Computed values for polaron size and charge mobility are in excellent agreement with experimental estimates and correlate very well with the recently proposed transient localization theory.

Suggested Citation

  • Samuele Giannini & Antoine Carof & Matthew Ellis & Hui Yang & Orestis George Ziogos & Soumya Ghosh & Jochen Blumberger, 2019. "Quantum localization and delocalization of charge carriers in organic semiconducting crystals," Nature Communications, Nature, vol. 10(1), pages 1-12, December.
    • Handle: RePEc:nat:natcom:v:10:y:2019:i:1:d:10.1038_s41467-019-11775-9
    DOI: 10.1038/s41467-019-11775-9
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    Cited by:

    1. Samuele Giannini & Wei-Tao Peng & Lorenzo Cupellini & Daniele Padula & Antoine Carof & Jochen Blumberger, 2022. "Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization," Nature Communications, Nature, vol. 13(1), pages 1-13, December.
    2. Remington L. Carey & Samuele Giannini & Sam Schott & Vincent Lemaur & Mingfei Xiao & Suryoday Prodhan & Linjun Wang & Michelangelo Bovoloni & Claudio Quarti & David Beljonne & Henning Sirringhaus, 2024. "Spin relaxation of electron and hole polarons in ambipolar conjugated polymers," Nature Communications, Nature, vol. 15(1), pages 1-12, December.
    3. Arjun Ashoka & Nicolas Gauriot & Aswathy V. Girija & Nipun Sawhney & Alexander J. Sneyd & Kenji Watanabe & Takashi Taniguchi & Jooyoung Sung & Christoph Schnedermann & Akshay Rao, 2022. "Direct observation of ultrafast singlet exciton fission in three dimensions," Nature Communications, Nature, vol. 13(1), pages 1-8, December.

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