Electronic structure at the interface between rubrene and perylenediimide single crystals: Impact of interfacial charge transfer and its modulation

Xian Kai Chen, Yao Tsung Fu, Hong Li*, Jean Luc Bredas

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    11 Scopus citations

    Abstract

    The geometric and electronic structure of the donor-acceptor interface formed between rubrene and N,N′-1H,1H-perfluorobutyldicyanoperylene-carboxydiimide (PDIF-CN2) single crystals is investigated via a combination of molecular dynamics simulations and density functional theory calculations. Electron transfer from rubrene to PDIF-CN2 across their interface results in a vanishing bandgap and a band structure akin to that of bilayer graphene. The theoretical protocol described here can be applied to the description and design of new donor-acceptor interface systems.

    Original languageEnglish (US)
    Article number1400362
    JournalAdvanced Materials Interfaces
    Volume1
    Issue number9
    DOIs
    StatePublished - Dec 1 2014

    Keywords

    • charge transfer
    • density functional theory
    • organic donor-acceptor interface
    • perylenediimide
    • rubrene

    ASJC Scopus subject areas

    • Mechanics of Materials
    • Mechanical Engineering

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