Quantum localization and delocalization of charge carriers in organic semiconducting crystals

Samuele Giannini, Antoine Carof, Matthew Ellis, Hui Yang, Orestis George Ziogos, Soumya Ghosh and Jochen Blumberger ()
Additional contact information
Samuele Giannini: University College London
Antoine Carof: University College London
Matthew Ellis: University College London
Hui Yang: University College London
Orestis George Ziogos: University College London
Soumya Ghosh: University College London
Jochen Blumberger: University College London

Nature Communications, 2019, vol. 10, issue 1, 1-12

Abstract: 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.

Date: 2019
References: Add references at CitEc
Citations: View citations in EconPapers (3)

Downloads: (external link)
https://www.nature.com/articles/s41467-019-11775-9 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:10:y:2019:i:1:d:10.1038_s41467-019-11775-9

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-019-11775-9

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().