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Electronic Structures and Optical Absorption of N-Type Conducting Polymers at Different Doping Levels
Linköping University, Department of Science and Technology, Laboratory of Organic Electronics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Science and Technology, Laboratory of Organic Electronics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Science and Technology, Laboratory of Organic Electronics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-5154-0291
Linköping University, Department of Science and Technology, Laboratory of Organic Electronics. Linköping University, Faculty of Science & Engineering.
2019 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, no 25, p. 15467-15476Article in journal (Refereed) Published
Abstract [en]

Theoretical understanding of the electronic structure and optical transitions in n-doped conducting polymers is still controversial for polaronic and bipolaronic states and is completely missing for the case of a high doping level. In the present paper, the electronic structure and optical properties of the archetypical n-doped conducting polymer, double-stranded benzimidazo-benzophenanthroline ladder (BBL), are studied using the density functional theory (DFT) and the time dependent DFT method. We find that a polaronic state in the BBL chain is a spin-resolved doublet where the spin degeneracy is lifted. The ground state of two electrons corresponds to a triplet polaron pair, which is in stark contrast to a commonly accepted picture where two electrons are postulated to form a spinless bipolaron. The total spin gradually increases until the reduction level reaches c(red) = 100% (i.e., one electron per monomer unit). With further increase of the reduction level, the total spin decreases until it becomes 0 for the reduction level c(red) = 200%. The calculated results reproduce the experimentally observed spin signal without any phenomenological parameters. A detailed analysis of the evolution of the electronic structure of BBL and its absorption spectra with increase in reduction level is presented. The calculated UV-vis-NIR spectra are compared with the available experimental results. The electronic structure and optical absorption for different reduction levels presented here are generic to a wide class of conducting polymers, which is illustrated by the corresponding calculations for another archetypical conducting polymer, poly(3,4-ethylenedioxythiophene) (best known as PEDOT).

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2019. Vol. 123, no 25, p. 15467-15476
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-158963DOI: 10.1021/acs.jpcc.9b04634ISI: 000473251300011Scopus ID: 2-s2.0-85068176140OAI: oai:DiVA.org:liu-158963DiVA, id: diva2:1338148
Note

Funding Agencies|Swedish Research Council [2016-05990, 2017-04474]; Knut and Alice Wallenberg foundation; Advanced Functional Material Center at Linkoping University

Available from: 2019-07-19 Created: 2019-07-19 Last updated: 2019-10-18Bibliographically approved

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The full text will be freely available from 2020-06-06 11:25
Available from 2020-06-06 11:25

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Ghosh, SarbaniGueskine, ViktorBerggren, MagnusZozoulenko, Igor
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