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.
Original language | English |
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Pages (from-to) | 2086-2096 |
Number of pages | 11 |
Journal | Liquid Crystals |
Volume | 45 |
Issue number | 13-15 |
Early online date | 18 Sept 2018 |
DOIs | |
Publication status | Published - 8 Dec 2018 |
Funding
This work was supported by the Horizon 2020 Framework Programme [646176].
Keywords
- charge transport
- discotics
- filamentary transport
- Organic semiconductors
ASJC Scopus subject areas
- General Chemistry
- General Materials Science
- Condensed Matter Physics