Charge mobility of discotic mesophases: A multiscale quantum/classical study

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.

References in corpus (2)

• Two-Dimensional Gas of Massless Dirac Fermions in Graphene
• Atomistic simulation of structure and dynamics of columnar phases of hexabenzocoronene derivatives

Cited by in corpus (8)

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• Analyzing dynamical disorder for charge transport in organic semiconductors via machine learning
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• Dramatic changes in DNA Conductance with stretching: Structural Polymorphism at a critical extension
• Charge Transport in Dendrimer Melt using Multiscale Modeling Simulation
• Ultrahigh Charge Carrier Mobility in Nanotube Encapsulated Coronene Stack
• High-resolution dielectric study reveals pore size-dependent orientational order of a discotic liquid crystal confined in tubular nanopores
• Hopping charge transport in organic materials