Rapid molecular conductance calculations using transfer matrix method

G. Speyer, R. Akis, D. K. Ferry

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Landauer-based approaches to conductance calculations have met some difficulty regarding the description of the molecule-electrode interface resulting in considerable difference in comparison to experimental data. By using a fast, self-consistent, iterative transfer matrix algorithm, interface characteristics such as coupling strength and relative site energy can be varied over a wide range. We apply this method to examine recent experiments on polyanilines. By means of the above approach, the interface in the model can be calibrated to experimental and theoretical results. Through the simulation of two, three, and four ring aniline chains, we can characterize the gold-nitrogen bond. From that point, the model is ready for implementation of self-consistency and more complicated systems.

Original languageEnglish (US)
Pages (from-to)145-148
Number of pages4
JournalPhysica E: Low-Dimensional Systems and Nanostructures
Volume19
Issue number1-2
DOIs
StatePublished - Jul 2003

Fingerprint

Transfer matrix method
matrix methods
Aniline
Polyaniline
Gold
Nitrogen
aniline
Electrodes
Molecules
gold
nitrogen
electrodes
Experiments
rings
molecules
simulation
energy
polyaniline

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Rapid molecular conductance calculations using transfer matrix method. / Speyer, G.; Akis, R.; Ferry, D. K.

In: Physica E: Low-Dimensional Systems and Nanostructures, Vol. 19, No. 1-2, 07.2003, p. 145-148.

Research output: Contribution to journalArticle

Speyer, G. ; Akis, R. ; Ferry, D. K. / Rapid molecular conductance calculations using transfer matrix method. In: Physica E: Low-Dimensional Systems and Nanostructures. 2003 ; Vol. 19, No. 1-2. pp. 145-148.
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