Physically based molecular device model in a transient circuit simulator |
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Authors: | Nikhil M Kriplani David P Nackashi Christian J Amsinck Neil H Di Spigna Michael B Steer Paul D Franzon Ramon L Rick Gemma C Solomon Jeffrey R Reimers |
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Institution: | 1. Department of Electrical Engineering, North Carolina State University, Raleigh, NC 27695-7911, USA;2. Department of Electrical Engineering, University of Cooperative Education, 70174 Stuttgart, Germany Alcatel SEL, 70435 Stuttgart, Germany;3. School of Chemistry, The University of Sydney, NSW 2006, Australia |
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Abstract: | Two efficient, physically based models for the real-time simulation of molecular device characteristics of single molecules are developed. These models assume that through-molecule tunnelling creates a steady-state Lorentzian distribution of excess electron density on the molecule and provides for smooth transitions for the electronic degrees of freedom between the tunnelling, molecular-excitation, and charge-hopping transport regimes. They are implemented in the fREEDA™ transient circuit simulator to allow for the full integration of nanoscopic molecular devices in standard packages that simulate entire devices including CMOS circuitry. Methods are presented to estimate the parameters used in the models via either direct experimental measurement or density-functional calculations. The models require 6–8 orders of magnitude less computer time than do full a priori simulations of the properties of molecular components. Consequently, molecular components can be efficiently implemented in circuit simulators. The molecular-component models are tested by comparison with experimental results reported for 1,4-benzenedithiol. |
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Keywords: | Molecular electronics Circuit simulator Density-functional theory 1 4-Benzenedithiol Single-molecule conductivity |
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