Light-harvesting capabilities of low band gap donor-acceptor polymers.
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/4736832
- author
- Hedström, Svante LU ; Henriksson, Patrik ; Wang, Ergang ; Andersson, Mats R and Persson, Petter LU
- organization
- publishing date
- 2014
- 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
- pmid:25318819
- ISSN
- 1463-9084
- DOI
- 10.1039/c4cp03191a
- 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: Theoretical Chemistry (S) (011001039)
- id
- 22dc7d62-d9f1-453a-a30f-60f02e1235a7 (old id 4736832)
- date added to LUP
- 2016-04-01 10:58:26
- date last changed
- 2023-08-31 15:56:46
@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}},
doi = {{10.1039/c4cp03191a}},
volume = {{16}},
year = {{2014}},
}