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Temperature-Dependent Optical Properties of Flexible Donor - Acceptor Polymers

Hedström, Svante LU ; Henriksson, Patrik; Wang, Ergang; Andersson, Mats R. and Persson, Petter LU (2015) In Journal of Physical Chemistry C 119(12). p.6453-6463
Abstract
Optical properties of five donor acceptor polymers of interest for light-harvesting in organic photovoltaic devices have been studied experimentally and computationally. Experimentally recorded absorption spectra in solution of the five polymers are shown to be significantly temperature-dependent. The polymers were subjected to a first-principles computational treatment using density functional theory optimizations and excitation calculations. For two of the polymers, APFO-3 and PTI-1, a methodology that accounts for a thermally induced distribution of conformations based on Boltzmann statistics is applied to produce size- and temperature-converged optical results. This provides a deeper understanding of the temperature dependence of... (More)
Optical properties of five donor acceptor polymers of interest for light-harvesting in organic photovoltaic devices have been studied experimentally and computationally. Experimentally recorded absorption spectra in solution of the five polymers are shown to be significantly temperature-dependent. The polymers were subjected to a first-principles computational treatment using density functional theory optimizations and excitation calculations. For two of the polymers, APFO-3 and PTI-1, a methodology that accounts for a thermally induced distribution of conformations based on Boltzmann statistics is applied to produce size- and temperature-converged optical results. This provides a deeper understanding of the temperature dependence of optical properties and improves the computational predictions of absorption wavelength and intensity at experimentally accessible temperatures, as compared to results from traditional quantum chemical calculations based on optimized polymers. Together, the combined experimental and computational temperature studies elucidate and quantify the significant influence of structural flexibility on the optical absorption properties of typical donor acceptor polymers. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry C
volume
119
issue
12
pages
6453 - 6463
publisher
The American Chemical Society
external identifiers
  • wos:000351970800001
  • scopus:84925969259
ISSN
1932-7447
DOI
10.1021/jp511246n
language
English
LU publication?
yes
id
f09f13ef-c315-468d-802b-34343e56b8b0 (old id 5403043)
date added to LUP
2015-05-19 14:33:52
date last changed
2017-10-01 03:15:22
@article{f09f13ef-c315-468d-802b-34343e56b8b0,
  abstract     = {Optical properties of five donor acceptor polymers of interest for light-harvesting in organic photovoltaic devices have been studied experimentally and computationally. Experimentally recorded absorption spectra in solution of the five polymers are shown to be significantly temperature-dependent. The polymers were subjected to a first-principles computational treatment using density functional theory optimizations and excitation calculations. For two of the polymers, APFO-3 and PTI-1, a methodology that accounts for a thermally induced distribution of conformations based on Boltzmann statistics is applied to produce size- and temperature-converged optical results. This provides a deeper understanding of the temperature dependence of optical properties and improves the computational predictions of absorption wavelength and intensity at experimentally accessible temperatures, as compared to results from traditional quantum chemical calculations based on optimized polymers. Together, the combined experimental and computational temperature studies elucidate and quantify the significant influence of structural flexibility on the optical absorption properties of typical donor acceptor polymers.},
  author       = {Hedström, Svante and Henriksson, Patrik and Wang, Ergang and Andersson, Mats R. and Persson, Petter},
  issn         = {1932-7447},
  language     = {eng},
  number       = {12},
  pages        = {6453--6463},
  publisher    = {The American Chemical Society},
  series       = {Journal of Physical Chemistry C},
  title        = {Temperature-Dependent Optical Properties of Flexible Donor - Acceptor Polymers},
  url          = {http://dx.doi.org/10.1021/jp511246n},
  volume       = {119},
  year         = {2015},
}