Charge Mobility of Discotic Mesophases: A Multiscale Quantum and Classical Study
- 31 May 2007
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 98 (22), 227402
- https://doi.org/10.1103/physrevlett.98.227402
Abstract
A correlation is established between the molecular structure and charge mobility of discotic mesophases of hexabenzocoronene derivatives by combining electronic structure calculations, molecular dynamics, and kinetic Monte Carlo simulations. It is demonstrated that this multiscale approach can provide an accurate ab initio description of charge transport in organic materials.Keywords
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