The electronic structure and reflectivity of PEDOT:PSS from density functional theory
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1984991
- author
- Lenz, Annika LU ; Kariis, Hans ; Pohl, Anna ; Persson, Petter LU and Ojamae, Lars
- organization
- publishing date
- 2011
- 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
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
- id
- 84d497e6-93b4-4415-9580-3cba31aa4e5b (old id 1984991)
- date added to LUP
- 2016-04-01 14:37:23
- date last changed
- 2023-11-13 10:10:07
@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}}, keywords = {{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}}, doi = {{10.1016/j.chemphys.2011.05.003}}, volume = {{384}}, year = {{2011}}, }