Giannini, Samuele;
Peng, Wei-Tao;
Cupellini, Lorenzo;
Padula, Daniele;
Carof, Antoine;
Blumberger, Jochen;
(2022)
Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization.
Nature Communications
, 13
(1)
, Article 2755. 10.1038/s41467-022-30308-5.
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Abstract
Designing molecular materials with very large exciton diffusion lengths would remove some of the intrinsic limitations of present-day organic optoelectronic devices. Yet, the nature of excitons in these materials is still not sufficiently well understood. Here we present Frenkel exciton surface hopping, an efficient method to propagate excitons through truly nano-scale materials by solving the time-dependent Schrödinger equation coupled to nuclear motion. We find a clear correlation between diffusion constant and quantum delocalization of the exciton. In materials featuring some of the highest diffusion lengths to date, e.g. the non-fullerene acceptor Y6, the exciton propagates via a transient delocalization mechanism, reminiscent to what was recently proposed for charge transport. Yet, the extent of delocalization is rather modest, even in Y6, and found to be limited by the relatively large exciton reorganization energy. On this basis we chart out a path for rationally improving exciton transport in organic optoelectronic materials.
| Type: | Article |
|---|---|
| Title: | Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization |
| Location: | England |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1038/s41467-022-30308-5 |
| Publisher version: | https://doi.org/10.1038/s41467-022-30308-5 |
| 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/ |
| Keywords: | Nanoscale materials, Theory and computation |
| UCL classification: | 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 UCL > Provost and Vice Provost Offices > UCL BEAMS UCL |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10149114 |
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