Role of intermolecular charge delocalization on electron transport in fullerene aggregates

Hiroyuki Tamura, Masaru Tsukada

    Research output: Contribution to journalArticlepeer-review

    46 Citations (Scopus)

    Abstract

    Electron transfer in fullerene aggregates plays a key role in organic solar cells and organic transistors. Electron transfer overcoming a potential barrier is proposed to occur during the charge separation in organic solar cells. We analyze the electron transfers in C 60 aggregates using quantum dynamics calculations based on a first-principles parameterization, where the transfer integral and the vibronic coupling of C 60 aggregates are determined using density functional theory. We particularly focus on the role of intermolecular charge delocalization on the electron transfer from lower- to higher-potential sites. The quantum coherence between coupled C 60 molecules stabilizes the polaron delocalized over several molecules, in conjunction with the relaxation of the intermolecular coordinates, thereby facilitating electron transport ascending the potential.

    Original languageEnglish
    Article number054301
    JournalPhysical Review B - Condensed Matter and Materials Physics
    Volume85
    Issue number5
    DOIs
    Publication statusPublished - 2012 Feb 2

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials
    • Condensed Matter Physics

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