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Grant support

P.F. acknowledges funding the European Union's Horizon 2020 research and innovation programme under the Marie Skodowska-Curie Grant No. 795206 (MolDesign). Part of the computations for this work were performed on the supercomputer ForHLR funded by the Ministry of Science, Research and the Arts Baden-Wurttemberg and by the Federal Ministry of Education and Research. The authors would like to acknowledge support by the Canadian Institute for Advanced Research, the Canada 150 Research Chair Program as well as the generous support of Dr. Anders G. FrOseth.

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The influence of sorbitol doping on aggregation and electronic properties of PEDOT:PSS: a theoretical study

Publicated to:Machine Learning: Science And Technology. 2 (1): 01LT01- - 2021-03-01 2(1), DOI: 10.1088/2632-2153/ab983b

Authors: Friederich, Pascal; Leon, Salvador; Perea, Jose Dario; Roch, Loic M.; Aspuru-Guzik, Alan;

Affiliations

Canadian Inst Adv Res CIFAR, 661 Univ Ave, Toronto, ON M5G 1M1, Canada - Author
ChemOS Sarl, CH-1006 Lausanne, Switzerland - Author
Friedrich Alexander Univ Erlangen Nurnberg, Inst Mat Elect & Energy Technol I MEET, Dept Mat Sci & Engn, Martensstr 7, D-91058 Erlangen, Germany - Author
Karlsruhe Inst Technol, Inst Nanotechnol, Hermann von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany - Author
MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA - Author
Univ Politecn Madrid, Dept Ind Chem Engn & Environm, C Jose Gutierrez Abascal 2, Madrid 28006, Spain - Author
Univ Toronto, Dept Chem, 80 St George St, Toronto, ON M5S 3H6, Canada - Author
Univ Toronto, Dept Comp Sci, 214 Coll St, Toronto, ON M5T 3A1, Canada - Author
Vector Inst Artificial Intelligence, 661 Univ Ave Suite 710, Toronto, ON M5G 1M1, Canada - Author
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Abstract

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 (r(2) > 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.

Keywords

AtomsBasis-setsCharge transportCharge-carrier mobilityDesignDisorderMachine learningMultiscale modelingNeural networksOrganic conductorsOrganic polymersOrganic semiconductorsPedot:pss

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Machine Learning: Science And Technology due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2021, it was in position 17/74, thus managing to position itself as a Q1 (Primer Cuartil), in the category Multidisciplinary Sciences.

From a relative perspective, and based on the normalized impact indicator calculated from the Field Citation Ratio (FCR) of the Dimensions source, it yields a value of: 3.7, which indicates that, compared to works in the same discipline and in the same year of publication, it ranks as a work cited above average. (source consulted: Dimensions Jun 2025)

Specifically, and according to different indexing agencies, this work has accumulated citations as of 2025-06-12, the following number of citations:

  • WoS: 6
  • OpenCitations: 8

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-06-12:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 22.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 22 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 9.9.
  • The number of mentions on the social network X (formerly Twitter): 20 (Altmetric).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.

Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: Canada; Germany; Switzerland; United States of America.