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

TL;DR

This study combines electronic structure calculations, Molecular Dynamics, and kinetic Monte Carlo simulations to accurately predict charge mobility in discotic mesophases of hexabenzocoronene derivatives, linking molecular structure to electronic properties.

Contribution

It introduces a multiscale approach that integrates quantum and classical methods for detailed charge transport analysis in organic materials.

Findings

Multiscale method accurately describes charge transport.

Molecular structure significantly influences charge mobility.

The approach bridges quantum calculations with macroscopic properties.

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.