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The electronic structure and reflectivity of PEDOT:PSS from density functional theory
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
Swedish Defence Research Agency.
Swedish Defence Research Agency.
Lund University.
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2011 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 384, no 03-jan, 44-51 p.Article in journal (Refereed) Published
Abstract [en]

The geometric and electronic structure of condensed phase organic conducting polymer PEDOT:PSS blends has been investigated by periodic density functional theory (DFT) calculations with a generalized-gradient approximation (GGA) functional, and a plane wave basis set. The influence of the degree of doping of the PEDOT polymer on structural and optical parameters such as the reflectivity, absorbance, conductivity, dielectric function, refractive index and the energy-loss function is studied. A flip from the benzoid to the quinoid structure is observed in the calculations when the neutral PEDOT is doped by negatively charged PSS. Also the optical properties are affected by the doping. In particular, the reflectivity was found to be very sensitive to the degree of doping, where higher doping implies higher reflectivity. The reflectivity is highly anisotropic, with the dominant contribution stemming from the direction parallel to the PEDOT polymer chain.

Place, publisher, year, edition, pages
Elsevier Science B.V., Amsterdam. , 2011. Vol. 384, no 03-jan, 44-51 p.
Keyword [en]
PEDOT:PSS; Conducting polymer; Quantum-chemical calculations
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-69856DOI: 10.1016/j.chemphys.2011.05.003ISI: 000291472400006OAI: diva2:433430
Original Publication: Annika Lenz, Hans Kariis, Anna Pohl, Petter Persson and Lars Ojamäe, The electronic structure and reflectivity of PEDOT:PSS from density functional theory, 2011, Chemical Physics, (384), 03-jan, 44-51. Copyright: Elsevier Science B.V., Amsterdam. Available from: 2011-08-10 Created: 2011-08-08 Last updated: 2015-03-09

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