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A self-consistent transport model for molecular conduction based on extended Hückel theory with full three-dimensional electrostatics
The Journal of Chemical Physics (2005)
  • Eric Polizzi, University of Massachusetts - Amherst
  • S. Datta
  • L. Siddiqui
  • A. Ghosh
  • M. Paulsson
  • F. Zahid
Abstract

We present a transport model for molecular conduction involving an extended Hückel theoretical treatment of the molecular chemistry combined with a nonequilibrium Green’s function treatment of quantum transport. The self-consistent potential is approximated by CNDO (complete neglect of differential overlap) method and the electrostatic effects of metallic leads (bias and image charges) are included through a three-dimensional finite element method. This allows us to capture spatial details of the electrostatic potential profile, including effects of charging, screening, and complicated electrode configurations employing only a single adjustable parameter to locate the Fermi energy. As this model is based on semiempirical methods it is computationally inexpensive and flexible compared to ab initio models, yet at the same time it is able to capture salient qualitative features as well as several relevant quantitative details of transport. We apply our model to investigate recent experimental data on alkane dithiol molecules obtained in a nanopore setup. We also present a comparison study of single molecule transistors and identify electronic properties that control their performance.

Publication Date
August, 2005
Publisher Statement
© 2005 American Institute of Physics
Citation Information
Eric Polizzi, S. Datta, L. Siddiqui, A. Ghosh, et al.. "A self-consistent transport model for molecular conduction based on extended Hückel theory with full three-dimensional electrostatics" The Journal of Chemical Physics Vol. 123 Iss. 6 (2005)
Available at: http://works.bepress.com/eric_polizzi/5/