Polarons, Bipolarons, And Absorption Spectroscopy of PEDOT

Zozoulenko, IgorLinköpings universitet,Laboratoriet för organisk elektronik,Tekniska fakulteten (författare)

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
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.

NATURVETENSKAP Fysik Den kondenserade materiens fysik hsv//swe
NATURAL SCIENCES Physical Sciences Condensed Matter Physics hsv//eng
polarons; bipolarons; conducting polymers; PEDOT; Vis/NIR absorbance spectroscopy; electron paramagnetic resonance spectroscopy

Singh, AmritpalLinköpings universitet,Fysik och elektroteknik,Tekniska fakulteten,Chalmers Univ Technol, Sweden(Swepub:liu)amrsi36 (författare)
Singh, Sandeep KumarLinköpings universitet,Institutionen för teknik och naturvetenskap,Tekniska fakulteten(Swepub:liu)sansi80 (författare)
Gueskine, ViktorLinköpings universitet,Laboratoriet för organisk elektronik,Tekniska fakulteten(Swepub:liu)vikgu75 (författare)
Crispin, XavierLinköpings universitet,Laboratoriet för organisk elektronik,Tekniska fakulteten(Swepub:liu)xavcr43 (författare)
Berggren, MagnusLinköpings universitet,Laboratoriet för organisk elektronik,Tekniska fakulteten(Swepub:liu)magbe98 (författare)
Linköpings universitetLaboratoriet för organisk elektronik (creator_code:org_t)

Ingår i:ACS APPLIED POLYMER MATERIALS: American Chemical Society (ACS)1:1, s. 83-942637-6105

Av författaren/redakt...: Zozoulenko, Igor; Singh, Amritpal; Singh, Sandeep K ...; Gueskine, Viktor; Crispin, Xavier; Berggren, Magnus

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