Charge migration in organic materials: Can propagating charges affect the key physical quantities controlling their motion?

TL;DR

This paper introduces a computational method to study charge migration in organic materials, revealing that moving charges significantly influence the physical parameters governing their motion, with broad implications for designing functional soft matter systems.

Contribution

A new computational approach to analyze charge propagation in organic molecular stacks and demonstrate the impact of charge movement on key physical quantities.

Findings

Charge carriers significantly alter physical quantities controlling their motion.

The methodology applies to nano and sub-nanoscales in organic stacks.

Potential broad application in soft matter charge migration studies.

Abstract

Charge migration is a ubiquitous phenomenon with profound implications throughout many areas of chemistry, physics, biology and materials science. The long-term vision of designing functional materials with tailored molecular scale properties has triggered an increasing quest to identify prototypical systems where truly molecular conduction pathways play a fundamental role. Such pathways can be formed due to the molecular organization of various organic materials and are widely used to discuss electronic properties at the nanometer scale. Here, we present a computational methodology to study charge propagation in organic molecular stacks at nano and sub-nanoscales and exploit this methodology to demonstrate that moving charge carriers strongly affect the values of the physical quantities controlling their motion. The approach is also expected to find broad application in the field of charge migration in soft matter systems.