Physically based molecular device model in a transient circuit simulator

• Published in: Chemical physics 2006-07, Vol.326 (1), p.188-196
• Main Authors: Kriplani, Nikhil M., Nackashi, David P., Amsinck, Christian J., Di Spigna, Neil H., Steer, Michael B., Franzon, Paul D., Rick, Ramon L., Solomon, Gemma C., Reimers, Jeffrey R.
• Format: Article
• Language: English
• Subjects: 1,4-Benzenedithiol; Circuit simulator; Density-functional theory; Molecular electronics; Single-molecule conductivity
• ISSN: 0301-0104
• DOI: 10.1016/j.chemphys.2006.03.003

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.