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  • 1.
    Kim, Donghyun
    et al.
    Linköping University, Department of Science and Technology, Laboratory of Organic Electronics. Linköping University, Faculty of Science & Engineering.
    Zozoulenko, Igor
    Linköping University, Department of Science and Technology, Laboratory of Organic Electronics. Linköping University, Faculty of Science & Engineering.
    Why Is Pristine PEDOT Oxidized to 33%? A Density Functional Theory Study of Oxidative Polymerization Mechanism2019In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 123, no 24, p. 5160-5167Article in journal (Refereed)
    Abstract [en]

    Currently, a theoretical understanding of thermodynamics and kinetics of the oxidative polymerization of poly(3,4-ethylenedioxythiophene) (best known as PEDOT) is missing. In the present study, step-by-step density functional theory calculations of the radical polymerization of PEDOT with tosylate counterions (PEDOT:TOS) using Fe3+(TOS-)(3) as oxidant and dopant are performed. We calculate the Gibbs free energy for the conventional mechanism that consists of the polymerization of neutral PEDOT oligomers first, followed by their oxidation (doping). We also propose an alternative mechanism of polymerization, in which the already oxidized oligomers are used as reactants, leading to doped (oxidized) oligomers as products during polymerization. Our calculations indicate that the alternative mechanism is more efficient for longer PEDOT oligomers (chain length N amp;gt; 6). We find that the oxidation of the EDOT monomer is the rate-limiting step for both mechanisms. Another focus of our study is the understanding of the maximum oxidation level that can be achieved during polymerization. Our calculations provide a theoretical explanation of "the magic number" of 33% for the oxidation level typically reported for the pristine (i.e., as-polymerized) materials and relate it to the change of the character of the bonds in the oligomers (aromatic to quinoid) that occurs at this oxidation level.

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  • 2.
    Rehmen, Junaiz
    et al.
    Univ South Australia, Australia.
    Zuber, Kamil
    Univ South Australia, Australia.
    Modarresi, Mohsen
    Linköping University, Department of Science and Technology, Laboratory of Organic Electronics. Linköping University, Faculty of Science & Engineering. Ferdowsi Univ Mashhad, Iran.
    Kim, Donghyun
    Linköping University, Department of Science and Technology, Laboratory of Organic Electronics. Linköping University, Faculty of Science & Engineering.
    Charrault, Eric
    Univ South Australia, Australia.
    Jannasch, Patric
    Lund Univ, Sweden.
    Zozoulenko, Igor
    Linköping University, Department of Science and Technology, Laboratory of Organic Electronics. Linköping University, Faculty of Science & Engineering.
    Evans, Drew
    Univ South Australia, Australia.
    Karlsson, Christoffer
    Lund Univ, Sweden.
    Structural Control of Charge Storage Capacity to Achieve 100% Doping in Vapor Phase-Polymerized PEDOT/Tosylate2019In: ACS OMEGA, ISSN 2470-1343, Vol. 4, no 26, p. 21818-21826Article in journal (Refereed)
    Abstract [en]

    Vapor phase polymerization (VPP) is used to fabricate a series of tosylate-doped poly(3,4-ethylenedioxythiophene) (PEDOT) electrodes on carbon paper. The series of VPP PEDOT/tosylate coatings has varying levels of crystallinity and electrical conductivity because of the use (or not) of nonionic triblock copolymers in the oxidant solution during synthesis. As a result, the impact of the structure on charge storage capacity is investigated using tetra-n-butylammonium hexafluorophosphate (0.1 M in acetonitrile). The ability to insert anions, and hence store charge, of the VPP PEDOT/tosylate is inversely related to its electrical conductivity. In the case of no nonionic triblock copolymer employed, the VPP PEDOT/tosylate achieves electrochemical doping levels of 1.0 charge per monomer or greater (amp;gt;= 100% doping level). Such high doping levels are demonstrated to be plausible by molecular dynamics simulations and density functional theory calculations. Experiments show that this high doping level is attainable when the PEDOT structure is weakly crystalline with (relatively) large crystallite domains.

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