On the Importance of Detailed Structure in Molecular Electronics (and Why Microscopic Models Cannot See the Wood for Trees)

ABSTRACT We study the charge transport properties of a system of liquid crystal discotic molecules in two distinct phases. To differentiate between the two phases, we use a self-consistent model that describes the pairwise interaction between molecules, the electronic coupling between them and the difference in orbital energies. This multi-scale approach hinges upon having systems that are both accurate (to within atomic resolution) and large (10,000 molecules). The two phases have dramatically different charge transport network topologies, directly correlated to their molecular structures. We quantify the charge transport on both a macroscopic and microscopic scale, taking advantage of the model’s resolution to understand the role of molecular packing in charge transport. GRAPHICAL ABSTRACT