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Light-harvesting capabilities of low band gap donor-acceptor polymers.

Hedström, Svante LU ; Henriksson, Patrik; Wang, Ergang; Andersson, Mats R and Persson, Petter LU (2014) In Physical Chemistry Chemical Physics 16(45). p.24853-24865
Abstract
A series of nine donor-acceptor polymers, including three new and six polymers from previous work, have been investigated experimentally and theoretically. The investigation focuses on narrow band gaps and strong absorptions of the polymers, where experimentally determined first peak absorption energies range from 1.8 to 2.3 eV, and peak absorption coefficients vary between 19-67 L g(-1) cm(-1). An overall assessment of each polymer's light-harvesting capability is made, and related to the chemical structure. Oligomer calculations using density functional theory are extrapolated to obtain size-converged polymer properties, and found to reproduce the experimental absorption trends well. Accurate theoretical predictions of absorption... (More)
A series of nine donor-acceptor polymers, including three new and six polymers from previous work, have been investigated experimentally and theoretically. The investigation focuses on narrow band gaps and strong absorptions of the polymers, where experimentally determined first peak absorption energies range from 1.8 to 2.3 eV, and peak absorption coefficients vary between 19-67 L g(-1) cm(-1). An overall assessment of each polymer's light-harvesting capability is made, and related to the chemical structure. Oligomer calculations using density functional theory are extrapolated to obtain size-converged polymer properties, and found to reproduce the experimental absorption trends well. Accurate theoretical predictions of absorption energies to within 0.06 eV of experiments, and absorption strength to within 12%, are obtained through the introduction of an empirical correction scheme. The computational and experimental results provide insight for the design of polymers with efficient absorption, concerning the intrinsic properties of the constituent units and the use of bulky side-groups. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Chemistry Chemical Physics
volume
16
issue
45
pages
24853 - 24865
publisher
Royal Society of Chemistry
external identifiers
  • pmid:25318819
  • wos:000344464800024
  • scopus:84908406459
ISSN
1463-9084
DOI
10.1039/c4cp03191a
language
English
LU publication?
yes
id
22dc7d62-d9f1-453a-a30f-60f02e1235a7 (old id 4736832)
date added to LUP
2014-11-17 11:41:05
date last changed
2017-10-01 03:27:20
@article{22dc7d62-d9f1-453a-a30f-60f02e1235a7,
  abstract     = {A series of nine donor-acceptor polymers, including three new and six polymers from previous work, have been investigated experimentally and theoretically. The investigation focuses on narrow band gaps and strong absorptions of the polymers, where experimentally determined first peak absorption energies range from 1.8 to 2.3 eV, and peak absorption coefficients vary between 19-67 L g(-1) cm(-1). An overall assessment of each polymer's light-harvesting capability is made, and related to the chemical structure. Oligomer calculations using density functional theory are extrapolated to obtain size-converged polymer properties, and found to reproduce the experimental absorption trends well. Accurate theoretical predictions of absorption energies to within 0.06 eV of experiments, and absorption strength to within 12%, are obtained through the introduction of an empirical correction scheme. The computational and experimental results provide insight for the design of polymers with efficient absorption, concerning the intrinsic properties of the constituent units and the use of bulky side-groups.},
  author       = {Hedström, Svante and Henriksson, Patrik and Wang, Ergang and Andersson, Mats R and Persson, Petter},
  issn         = {1463-9084},
  language     = {eng},
  number       = {45},
  pages        = {24853--24865},
  publisher    = {Royal Society of Chemistry},
  series       = {Physical Chemistry Chemical Physics},
  title        = {Light-harvesting capabilities of low band gap donor-acceptor polymers.},
  url          = {http://dx.doi.org/10.1039/c4cp03191a},
  volume       = {16},
  year         = {2014},
}