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 ($\sim$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

KEYWORDS:

• Organic semiconductors
• discotics
• charge transport
• filamentary transport

Acknowledgements

We would like to thank Professor Imrie for inviting us to contribute to this special issue, and of course effusive thanks to Professor Claudio Zannoni for his many contributions to molecular electronics over the years.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by the Horizon 2020 Framework Programme [646176].