Renormalized molecular levels in a Sc3N@C80 molecular electronic device

Brian Larade, Jeremy Taylor, Q. R. Zheng, Hatem Mehrez, Pawel Pomorski, and Hong Guo
Phys. Rev. B 64, 195402 – Published 15 October 2001
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Abstract

We address several general questions about quantum transport through molecular systems by an ab initio analysis of a scandium-nitrogen doped C80 metallofullerene device. Charge transfer from the Sc3N is found to drastically change the current-voltage characteristics: the current through the Sc3N@C80 device is double that through a bare C80 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 Vb. 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 Vb/2 at each molecule/electrode contact.

  • Received 9 May 2001

DOI:https://doi.org/10.1103/PhysRevB.64.195402

©2001 American Physical Society

Authors & Affiliations

Brian Larade1, Jeremy Taylor2,1, Q. R. Zheng3,1, Hatem Mehrez1, Pawel Pomorski1, and Hong Guo1

  • 1Center for the Physics of Materials and Department of Physics, McGill University, Montreal, PQ, Canada H3A 2T8
  • 2Mikroelektronik Centret (MIC), Technical University of Denmark, East DK-2800 Kgs. Lyngby, Denmark
  • 3Graduate School, The Chinese Academy of Sciences, Beijing, China

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Vol. 64, Iss. 19 — 15 November 2001

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