Modeling charge transport in C60-based self-assembled monolayers for applications in field-effect transistors

摘要

We have investigated the conductance properties of C_(60)-containing self-assembled monolayers (SAMs), which are used in organic field-effect transistors, employing a combination of moleculardynamics simulations, semiempirical electronic structure calculations, and Landauer transport theory. The results reveal the close relation between the transport characteristics and the structural and electronic properties of the SAM. Furthermore, both local pathways of charge transport in the SAMs and the influence of structural fluctuations are analyzed.