On the importance of detailed structure in molecular electronics (and why microscopic models cannot see the wood for trees)
| Autor: | Alison B. Walker, Claudio Zannoni, Mary K. Coe, Matteo Ricci, Ian R. Thompson, Otello Maria Roscioni |
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| Přispěvatelé: | Thompson, Ian R., Coe, Mary K., Walker, Alison B., Ricci, Matteo, Roscioni, Otello M., Zannoni, Claudio |
| Rok vydání: | 2018 |
| Předmět: |
Organic electronics
Materials science 010304 chemical physics Molecular electronics Triphenylene Charge (physics) 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Condensed Matter::Soft Condensed Matter Organic semiconductor chemistry.chemical_compound chemistry Liquid crystal Chemical physics 0103 physical sciences Molecule General Materials Science 0210 nano-technology organic electronics computer simulation liquid crystals triphenylene |
| Zdroj: | Liquid Crystals |
| ISSN: | 0267-8292 |
| DOI: | 10.1080/02678292.2018.1512666 |
| Popis: | 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 (similar to 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 ofmolecular packing in charge transport. [GRAPHICS] . |
| Databáze: | OpenAIRE |
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