Quantum localization and delocalization of charge carriers in organic semiconducting crystals.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 31451687.
- Also identified by DOI 10.1038/s41467-019-11775-9 and PMC identifier 6710274.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
Charge carrier transport in organic semiconductors is at the heart of many revolutionary technologies ranging from organic transistors, light-emitting diodes, flexible displays and photovoltaic cells. Yet, the nature of charge carriers and their transport mechanism in these materials is still unclear. Here we show that by solving the time-dependent electronic Schrödinger equation coupled to nuclear motion for eight organic molecular crystals, the excess charge carrier forms a polaron delocalized over up to 10-20 molecules in the most conductive crystals. The polaron propagates through the crystal by diffusive jumps over several lattice spacings at a time during which it expands more than twice its size. Computed values for polaron size and charge mobility are in excellent agreement with experimental estimates and correlate very well with the recently proposed transient localization theory.