Modeling Charge Transport in C60-based Self-assembled Monolayers for Applications in Field-Effect Transistors

摘要

We have investigated the conductance properties of C60-containingself-assembled monolayers (SAMs), which are used in organic field-effecttransistors, employing a combination of molecular-dynamics simulations,semiempirical electronic structure calculations and Landauer transport theory.The results reveal the close relation between the transport characteristics andthe structural and electronic properties of the SAM. Furthermore, both localpathways of charge transport in the SAMs and the influence of structuralfluctuations are analyzed.