A three-pronged approach has been used to
design rational improvements in self-assembled monolayer
field-effect transistors: classical molecular dynamics (MD)
simulations to investigate atomistic structure, large-scale
quantum mechanical (QM) calculations for electronic properties,
and device fabrication and characterization as the ultimate
goal. The MD simulations reveal the effect of using twocomponent
monolayers to achieve intact dielectric insulating
layers and a well-defined semiconductor channel. The QM
calculations identify improved conduction paths in the
monolayers that consist of an optimum mixing ratio of the
components. These results have been used both to confirm the predictions of the calculations and to optimize real devices.
Monolayers were characterized with X-ray reflectivity measurements and by electronic characterization of complete devices.