Sökning: onr:"swepub:oai:DiVA.org:liu-159606" >
Polarons, Bipolaron...
Polarons, Bipolarons, And Absorption Spectroscopy of PEDOT
-
- Zozoulenko, Igor (författare)
- Linköpings universitet,Laboratoriet för organisk elektronik,Tekniska fakulteten
-
- Singh, Amritpal (författare)
- Linköpings universitet,Fysik och elektroteknik,Tekniska fakulteten,Chalmers Univ Technol, Sweden
-
- Singh, Sandeep Kumar (författare)
- Linköpings universitet,Institutionen för teknik och naturvetenskap,Tekniska fakulteten
-
visa fler...
-
- Gueskine, Viktor (författare)
- Linköpings universitet,Laboratoriet för organisk elektronik,Tekniska fakulteten
-
- Crispin, Xavier (författare)
- Linköpings universitet,Laboratoriet för organisk elektronik,Tekniska fakulteten
-
- Berggren, Magnus (författare)
- Linköpings universitet,Laboratoriet för organisk elektronik,Tekniska fakulteten
-
visa färre...
-
(creator_code:org_t)
- 2018-12-11
- 2019
- Engelska.
-
Ingår i: ACS APPLIED POLYMER MATERIALS. - : American Chemical Society (ACS). - 2637-6105. ; 1:1, s. 83-94
- Relaterad länk:
-
https://urn.kb.se/re...
-
visa fler...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- polarons; bipolarons; conducting polymers; PEDOT; Vis/NIR absorbance spectroscopy; electron paramagnetic resonance spectroscopy
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas