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Polarons, Bipolarons, And Absorption Spectroscopy of PEDOT
Linköping University, Department of Science and Technology, Laboratory of Organic Electronics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering. Chalmers Univ Technol, Sweden.
Linköping University, Department of Science and Technology. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Science and Technology, Laboratory of Organic Electronics. Linköping University, Faculty of Science & Engineering.
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2019 (English)In: ACS APPLIED POLYMER MATERIALS, ISSN 2637-6105, Vol. 1, no 1, p. 83-94Article in journal (Refereed) Published
Abstract [en]

Electronic structure and optical absorption spectra of poly(3,4-ethyl-enedioxythiophene) (PEDOT) for different oxidation levels were studied using density functional theory (DFT) and time-dependent DFT. It is shown, that the DFT-based predictions for the polaronic and bipolaronic states and the nature of corresponding optical transitions are qualitatively different from the widely used traditional picture based on semi-empirical pre-DFT approaches that still dominate the current literature. On the basis of the results of our calculations, the experimental Vis/NIR absorbance spectroscopy and the electron paramagnetic resonance spectroscopy are re-examined, and a new interpretation of the measured spectra and the spin signal, which is qualitatively different from the traditional interpretation, is provided. The findings and conclusions concerning the nature of polaronic and bipolaronic states, band structure and absorption spectra presented for PEDOT, are generic for a wide class of conducting polymers (such as polythiophenes and their derivatives) that have a similar structure of monomer units.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2019. Vol. 1, no 1, p. 83-94
Keywords [en]
polarons; bipolarons; conducting polymers; PEDOT; Vis/NIR absorbance spectroscopy; electron paramagnetic resonance spectroscopy
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-159606DOI: 10.1021/acsapm.8b00061ISI: 000476966500012OAI: oai:DiVA.org:liu-159606DiVA, id: diva2:1342251
Note

Funding Agencies|Swedish Research Council [2017-04474, 2016-05990]; Knut and Alice Wallenberg Foundation through the project The Tail of the Sun; Advanced Functional Material Center at Linkoping University

Available from: 2019-08-13 Created: 2019-08-13 Last updated: 2019-08-19Bibliographically approved

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Zozoulenko, IgorSingh, AmritpalSingh, Sandeep KumarGueskine, ViktorCrispin, XavierBerggren, Magnus
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Laboratory of Organic ElectronicsFaculty of Science & EngineeringPhysics and ElectronicsDepartment of Science and Technology
Condensed Matter Physics

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