Renormalized molecular levels in a Sc3N@C-80 molecular electronic device

Brian Larade, Jeremy Philip Taylor, Q. R. Zheng, Hatem Mehrez, Pawel Pomorski, Hong Guo

    Research output: Contribution to journalJournal articleResearchpeer-review

    240 Downloads (Pure)

    Abstract

    We address several general questions about quantum transport through molecular systems by an ab initio analysis of a scandium-nitrogen doped C-80 metallofullerene device. Charge transfer from the Sc3N is found to drastically change the current-voltage characteristics: the current through the Sc3N @ C-80 device is double that through a bare C-80 device. We provide strong evidence that transport in such molecular devices is mediated by molecular electronic states which have been renormalized by the device environment, such as the electrodes and external bias V-b. The renormalized molecular levels and main transmission features shift in energy corresponding to half the applied bias voltage. This is also consistent with our finding that the voltage drops by V-b/2 at each molecule/electrode contact.
    Original languageEnglish
    JournalPhysical Review B Condensed Matter
    Volume64
    Issue number19
    Pages (from-to)195402
    ISSN0163-1829
    DOIs
    Publication statusPublished - 2001

    Bibliographical note

    Copyright (2001) American Physical Society

    Keywords

    • CONDUCTANCE

    Cite this

    Larade, B., Taylor, J. P., Zheng, Q. R., Mehrez, H., Pomorski, P., & Guo, H. (2001). Renormalized molecular levels in a Sc3N@C-80 molecular electronic device. Physical Review B Condensed Matter, 64(19), 195402. https://doi.org/10.1103/PhysRevB.64.195402