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The electronic structure and reflectivity of PEDOT:PSS from density functional theory

Lenz, Annika LU ; Kariis, Hans; Pohl, Anna; Persson, Petter LU and Ojamae, Lars (2011) In Chemical Physics 384(1-3). p.44-51
Abstract
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... (More)
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. (C) 2011 Elsevier B.V. All rights reserved. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
PEDOT:PSS, Conducting polymer, Quantum-chemical calculations
in
Chemical Physics
volume
384
issue
1-3
pages
44 - 51
publisher
Elsevier
external identifiers
  • wos:000291472400006
  • scopus:80955180536
ISSN
0301-0104
DOI
10.1016/j.chemphys.2011.05.003
language
English
LU publication?
yes
id
84d497e6-93b4-4415-9580-3cba31aa4e5b (old id 1984991)
date added to LUP
2011-07-08 11:27:31
date last changed
2017-11-19 03:58:09
@article{84d497e6-93b4-4415-9580-3cba31aa4e5b,
  abstract     = {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. (C) 2011 Elsevier B.V. All rights reserved.},
  author       = {Lenz, Annika and Kariis, Hans and Pohl, Anna and Persson, Petter and Ojamae, Lars},
  issn         = {0301-0104},
  keyword      = {PEDOT:PSS,Conducting polymer,Quantum-chemical calculations},
  language     = {eng},
  number       = {1-3},
  pages        = {44--51},
  publisher    = {Elsevier},
  series       = {Chemical Physics},
  title        = {The electronic structure and reflectivity of PEDOT:PSS from density functional theory},
  url          = {http://dx.doi.org/10.1016/j.chemphys.2011.05.003},
  volume       = {384},
  year         = {2011},
}