Theoretical Concepts and Challenges in Molecular Electronics
Otto F. Sankey (

)
and John K. Tomfohr
Department of Physics and Astronomy,
Arizona State University,
Tempe, AZ 85287-1504 USA
We will review theoretical work on electron transport through molecules, as it
is being applied to molecular electronic systems. There are several issues
that are relevant for a quantitative description of the current voltage
characteristics of even a simple molecular electronics system. Many of the
basic concepts are understood, but general quantitative agreement with
experiment is still rarely achieved. Some specific issues that will be
reviewed are: the alignment of the metal’s Fermi level within the molecular
HOMO-LUMO gap, the effect of a gate potential, and the dependence of the
current on the length of the molecule. We discuss a complex bandstructure
approach, which gives a simple framework to understand the length dependence
of the current (the exponential (beta factor) for some model molecules
composed of fragments of infinite
chains (such as n-alkanes). This allows simple estimates of the current to be
obtained with little calculation. This framework also produces an interesting
view of the tunneling time through the molecule.