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  • Sahalianov, IhorLinköpings universitet,Laboratoriet för organisk elektronik,Tekniska fakulteten (author)

UV-to-IR Absorption of Molecularly p-Doped Polythiophenes with Alkyl and Oligoether Side Chains: Experiment and Interpretation Based on Density Functional Theory

  • Article/chapterEnglish2020

Publisher, publication year, extent ...

  • 2020-11-25
  • American Chemical Society (ACS),2020
  • electronicrdacarrier

Numbers

  • LIBRIS-ID:oai:research.chalmers.se:189a9b45-0ca3-44b8-9651-424e314965dd
  • https://research.chalmers.se/publication/521682URI
  • https://doi.org/10.1021/acs.jpcb.0c08757DOI
  • https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-172412URI

Supplementary language notes

  • Language:English
  • Summary in:English

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  • Subject category:art swepub-publicationtype
  • Subject category:ref swepub-contenttype

Notes

  • Funding Agencies|Knut and Alice Wallenberg FoundationKnut & Alice Wallenberg Foundation; Swedish Research CouncilSwedish Research Council [2016-05990, 2018-03824]; National Science Foundation (DMREF program)National Science Foundation (NSF)NSF - Directorate for Computer & Information Science & Engineering (CISE) [DMR-1729737]; Advanced Functional Material Center at Linkoping University
  • The UV-to-IR transitions in p-doped poly(3-hexylthiophene) (P3HT) with alkyl side chains and polar polythiophene with tetraethylene glycol side chains are studied experimentally by means of the absorption spectroscopy and computationally using density functional theory (DFT) and tight-binding DFT. The evolution of electronic structure is calculated as the doping level is varied, while the roles of dopant ions, chain twisting, and ∝-πstacking are also considered, each of these having the effect of broadening the absorption peaks while not significantly changing their positions. The calculated spectra are found to be in good agreement with experimental spectra obtained for the polymers doped with a molybdenum dithiolene complex. As in other DFT studies of doped conjugated polymers, the electronic structure and assignment of optical transitions that emerge are qualitatively different from those obtained through earlier "traditional"approaches. In particular, the two prominent bands seen for the p-doped materials are present for both polarons and bipolarons/polaron pairs. The lowest energy of these transitions is due to excitation from the valence band to a spin-resolved orbitals located in the gap between the bands. The higher-energy band is a superposition of excitation from the valence band to a spin-resolved orbitals in the gap and an excitation between bands.

Subject headings and genre

Added entries (persons, corporate bodies, meetings, titles ...)

  • Hynynen, Jonna,1987Chalmers tekniska högskola,Chalmers University of Technology,Chalmers Univ Technol, Sweden(Swepub:cth)jonhy (author)
  • Barlow, StephenGeorgia Institute of Technology,Georgia Inst Technol, GA 30332 USA (author)
  • Marder, Seth R.Georgia Institute of Technology,Georgia Inst Technol, GA 30332 USA (author)
  • Müller, Christian,1980Chalmers tekniska högskola,Chalmers University of Technology,Chalmers Univ Technol, Sweden(Swepub:cth)cmuller (author)
  • Zozoulenko, IgorLinköpings universitet,Laboratoriet för organisk elektronik,Tekniska fakulteten(Swepub:liu)igozo50 (author)
  • Linköpings universitetLaboratoriet för organisk elektronik (creator_code:org_t)

Related titles

  • In:Journal of Physical Chemistry B: American Chemical Society (ACS)124:49, s. 11280-112931520-52071520-6106

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