Ellis, M;
Yang, H;
Giannini, S;
Ziogos, O;
Blumberger, J;
(2021)
Impact of Nanoscale Morphology on Charge Carrier Delocalization and Mobility in an Organic Semiconductor.
Advanced Materials
, Article 2104852. 10.1002/adma.202104852.
(In press).
Preview |
Text
main.pdf - Accepted Version Download (22MB) | Preview |
Abstract
A central challenge of organic semiconductor research is to make cheap, disordered materials that exhibit high electrical conductivity. Unfortunately, this endeavor is hampered by the poor fundamental understanding of the relationship between molecular packing structure and charge carrier mobility. Here a novel computational methodology is presented that fills this gap. Using a melt-quench procedure it is shown that amorphous pentacene spontaneously self-assembles to nanocrystalline structures that, at long quench times, form the characteristic herringbone layer of the single crystal. Quantum dynamical simulations of electron hole transport show a clear correlation between the crystallinity of the sample, the quantum delocalization, and the mobility of the charge carrier. Surprisingly, the long-held belief that charge carriers form relatively localized polarons in disordered OS is only valid for fully amorphous structures—for nanocrystalline and crystalline samples, significant charge carrier delocalization over several nanometers occurs that underpins their improved conductivities. The good agreement with experimentally available data makes the presented methodology a robust computational tool for the predictive engineering of disordered organic materials.
Type: | Article |
---|---|
Title: | Impact of Nanoscale Morphology on Charge Carrier Delocalization and Mobility in an Organic Semiconductor |
Open access status: | An open access version is available from UCL Discovery |
DOI: | 10.1002/adma.202104852 |
Publisher version: | https://onlinelibrary.wiley.com/doi/10.1002/adma.2... |
Language: | English |
Additional information: | This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
URI: | https://discovery.ucl.ac.uk/id/eprint/10135097 |
Archive Staff Only
View Item |