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The Influence of Sorbitol Doping on Aggregation and Electronic Properties of PEDOT:PSS: A Theoretical Study

preprint
submitted on 16.03.2020 and posted on 18.03.2020 by Pascal Friederich, Salvador León, Jose Dario Perea, Loic Roch, Alan Aspuru-Guzik
Many organic electronics applications such as organic solar cells or thermoelectric generators rely on PEDOT:PSS as a conductive polymer that is printable and transparent. It was found that doping PEDOT:PSS with sorbitol enhances the conductivity through morphological changes. However, the microscopic mechanism is not well understood. In this work, we combine computational tools with machine learning to investigate changes in morphological and electronic properties of PEDOT:PSS when doped with sorbitol. We find that sorbitol improves the alignment of PEDOT oligomers, leading to a reduction of energy disorder and an increase in electronic couplings between PEDOT chains. The high accuracy (r2 > 0.9) and speed up of energy level predictions of neural networks compared to density functional theory enables us to analyze HOMO energies of PEDOT oligomers as a function of time. We find a surprisingly low degree of static energy disorder compared to other organic semiconductors. This finding might help to better understand the microscopic origin of the high charge carrier mobility of PEDOT:PSS in general and potentially help to design new conductive polymers.

Funding

Marie Skodowska-Curie grant agreement no. 795206

History

Email Address of Submitting Author

pascal.friederich@kit.edu

Institution

University of Toronto

Country

Canada

ORCID For Submitting Author

0000-0003-4465-1465

Declaration of Conflict of Interest

No conflict of interest

Licence

Exports