Charge Migration in Organic Materials: Can Propagating Charges Affect the Key Physical Quantities Controlling Their Motion?

摘要

Charge migration is a ubiquitous phenomenon with profound implicationsthroughout many areas of chemistry, physics, biology and materials science. Thelong-term vision of designing functional materials with tailored molecularscale properties has triggered an increasing quest to identify prototypicalsystems where truly molecular conduction pathways play a fundamental role. Suchpathways can be formed due to the molecular organization of various organicmaterials and are widely used to discuss electronic properties at the nanometerscale. Here, we present a computational methodology to study charge propagationin organic molecular stacks at nano and sub-nanoscales and exploit thismethodology to demonstrate that moving charge carriers strongly affect thevalues of the physical quantities controlling their motion. The approach isalso expected to find broad application in the field of charge migration insoft matter systems.