A physical compact model for electron transport across single molecules

Jonas Fransson, Olivier M. Bengone, J. Andreas Larsson, James C. Greer

Research output: Journal PublicationArticlepeer-review

2 Citations (Scopus)


Prediction of current flow across single molecules requires ab initio electronic structure calculations along with their associated high computational demand, and a means for incorporating open system boundary conditions to describe the voltage sources driving the current. To date, first principle predictions of electron transport across single molecules have not fully achieved a predictive capability. The situation for molecular electronics may be compared to conventional technology computer-aided design (TCAD), whereby various approximations to the Boltzmann transport equation are solved to predict electronic device behavior, but in practice are too time consuming for most circuit design applications. To simplify device models for circuit design, analytical but physically motivated models are introduced to capture the behavior of active and passive devices; however, similar models do not yet exist for molecular electronics. We follow a similar approach by evaluating an analytical model achieved by combining a mesoscopic transport model with parameterizations taken from quantum chemical calculations of the electronic structure of single molecule bonded between two metal contacts. Using the model to describe electron transport across benzene-1,4-dithiol and by comparing to experiment, we are able to extract the coupling strength of the molecule attached to two infinite metal electrodes. The resulting procedure allows for accurate and computationally efficient modeling of the static (dc) characteristics of a single molecule, with the added capability of being able to study the physical model parameter variations across a range of experiments. Such simple physical models are also an important step towards developing a design methodology for molecular electronics.

Original languageEnglish
Pages (from-to)745-749
Number of pages5
JournalIEEE Transactions on Nanotechnology
Issue number6
Publication statusPublished - Nov 2006
Externally publishedYes


  • Ab initio calculations
  • Density functional theory
  • Molecular electronics
  • Multiphysics modeling
  • Multiscale simulations
  • Nanosystems
  • Transport

ASJC Scopus subject areas

  • Computer Science Applications
  • Electrical and Electronic Engineering


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