Modeling the Influence of Correlated Molecular Disorder on the Dynamics of Excitons in Organic Molecular Semiconductors
Name
correlations.pdf
Description
Submitted version
Size
3.46 MB
Format
Adobe PDF
Checksum (MD5)
2ee423540a88a2e01c363be97613f9e6
Author(s)
Lee, CheeKong
Willard, Adam P.
Date Issued
December 2018
Journal
Journal of physical chemistry. C
Publisher
American Chemical Society (ACS)
Citation
Lee, Chee Kong, Liang Shi, and Adam P. Willard. “Modeling the Influence of Correlated Molecular Disorder on the Dynamics of Excitons in Organic Molecular Semiconductors.” Journal of physical chemistry. C 123 (2019): 306-314.
Version
Original manuscript
Abstract
In this paper, we investigate the role of correlated molecular disorder on the dynamics of excitons in oligothiophene-based organic semiconductors. We simulate exciton dynamics using the Frenkel exciton model and derive parameters for this model so that they reflect the specific characteristics of all-atom molecular systems. By systematically modifying the parameters of the Frenkel exciton model, we isolate the influence of spatial and temporal molecular correlations on the dynamics of excitons in these systems. For the oligothiophene systems considered here, we find that the molecular fluctuations exhibit long-lived memory effects, but these effects do not significantly influence the dynamic properties of excitons. We also find that excitons can be sensitive to the molecular-scale spatial correlations, and that this sensitivity grows with the amount of energetic disorder within the material. We conclude that control over spatial correlations can mitigate the negative influence of disorder on exciton transport.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1021/ACS.JPCC.8B11504
