# Simulation of Charge Transport in Organic Semiconductors: A Time-Dependent Multiscale Method Based on Non-Equilibrium Green's Functions

## TL;DR

This paper introduces a multiscale simulation approach combining molecular dynamics, electronic structure, and non-equilibrium Green's functions to accurately model charge transport in disordered organic semiconductors.

## Contribution

It presents a novel time-dependent multiscale method that captures structural and electronic fluctuations affecting charge transport in organic semiconductors.

## Key findings

- Effective modeling of charge transport in C60-based SAMs.
- Demonstrates importance of dynamic disorder in transport properties.
- Provides insights into organic field-effect transistor performance.

## Abstract

In weakly interacting organic semiconductors, static and dynamic disorder often have an important impact on transport properties. Describing charge transport in these systems requires an approach that correctly takes structural and electronic fluctuations into account. Here, we present a multiscale method based on a combination of molecular dynamics simulations, electronic structure calculations, and a transport theory that uses time-dependent non-equilibrium Green's functions. We apply the methodology to investigate the charge transport in C$_{60}$-containing self-assembled monolayers (SAMs), which are used in organic field-effect transistors.