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Phys. Rev. Lett. 98, 066807 (2007) [4 pages]

Negative Differential Resistance in Transport through Organic Molecules on Silicon

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Su Ying Quek1,*, J. B. Neaton2,†, Mark S. Hybertsen3,‡, Efthimios Kaxiras4,1,§, and Steven G. Louie2,5
1Division of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts, 02138, USA
2Molecular Foundry, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
3Department of Applied Physics and Applied Mathematics and Center for Electron Transport in Molecular Nanostructures, Columbia University, New York, New York 10027, USA
4Department of Physics, Harvard University, Cambridge, Massachusetts, 02138, USA
5Department of Physics, University of California, Berkeley, California 94720, USA

Received 1 December 2006; published 8 February 2007

Recent scanning tunneling microscopy studies of individual organic molecules on Si(001) reported negative differential resistance (NDR) above a critical applied field, observations explained by a resonant tunneling model proposed prior to the experiments. Here we use both density functional theory and a many-electron GW self-energy approach to quantitatively assess the viability of this mechanism in hybrid junctions with organic molecules on Si. For cyclopentene on p-type Si(001), the frontier energy levels are calculated to be independent of applied electric fields, ruling out the proposed mechanism for NDR. Guidelines for achieving NDR are developed and illustrated with two related molecules, aminocyclopentene and pyrroline.

© 2007 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.98.066807
DOI:
10.1103/PhysRevLett.98.066807
PACS:
73.40.−c, 71.10.−w, 73.63.−b, 85.65.+h

*Present address: Molecular Foundry, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.

†Electronic address: JBNeaton@lbl.gov

‡Present address: Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973, USA.

§Electronic address: kaxiras@physics.harvard.edu

 
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