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Defining donor and acceptor strength in conjugated copolymers

Hedström, Svante LU ; Wang, Ergang and Persson, Petter LU (2016) In Molecular Physics p.1-12
Abstract

The progress in efficiency of organic photovoltaic devices is largely driven by the development of new donor–acceptor (D–A) copolymers. The number of possible D–A combinations escalates rapidly with the ever-increasing number of donor and acceptor units, and the design process often involves a trial-and-error approach. We here present a computationally efficient methodology for the prediction of optical and electronic properties of D–A copolymers based on density functional theory calculations of donor- and acceptor-only homopolymers. Ten donors and eight acceptors are studied, as well as all of their 80 D–A copolymer combinations, showing absorption energies of 1.3–2.3 eV, and absorption strengths varying by up to a factor of 2.5.... (More)

The progress in efficiency of organic photovoltaic devices is largely driven by the development of new donor–acceptor (D–A) copolymers. The number of possible D–A combinations escalates rapidly with the ever-increasing number of donor and acceptor units, and the design process often involves a trial-and-error approach. We here present a computationally efficient methodology for the prediction of optical and electronic properties of D–A copolymers based on density functional theory calculations of donor- and acceptor-only homopolymers. Ten donors and eight acceptors are studied, as well as all of their 80 D–A copolymer combinations, showing absorption energies of 1.3–2.3 eV, and absorption strengths varying by up to a factor of 2.5. Focus lies on exhibited trends in frontier orbital energies, optical band gaps, and absorption intensities, as well as their relation to the molecular structure. Based on the results, we define the concept of donor and acceptor strength, and calculate this quantity for all investigated units. The light-harvesting capabilities of the 80 D–A copolymers were also assessed. This gives a valuable theoretical guideline to the design of D–A copolymers with the potential to reduce the synthesis efforts in the development of new polymers.

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author
organization
publishing date
type
Contribution to journal
publication status
epub
subject
keywords
DFT calculations, Donor–acceptor polymers, frontier orbitals, homopolymers, light-harvesting capabilities
in
Molecular Physics
pages
12 pages
publisher
Taylor & Francis
external identifiers
  • Scopus:84967222568
ISSN
0026-8976
DOI
10.1080/00268976.2016.1181804
language
English
LU publication?
yes
id
66be2556-36cf-4a9b-a9b1-9d6e114674cd
date added to LUP
2016-09-29 09:25:04
date last changed
2016-09-29 09:25:04
@misc{66be2556-36cf-4a9b-a9b1-9d6e114674cd,
  abstract     = {<p>The progress in efficiency of organic photovoltaic devices is largely driven by the development of new donor–acceptor (D–A) copolymers. The number of possible D–A combinations escalates rapidly with the ever-increasing number of donor and acceptor units, and the design process often involves a trial-and-error approach. We here present a computationally efficient methodology for the prediction of optical and electronic properties of D–A copolymers based on density functional theory calculations of donor- and acceptor-only homopolymers. Ten donors and eight acceptors are studied, as well as all of their 80 D–A copolymer combinations, showing absorption energies of 1.3–2.3 eV, and absorption strengths varying by up to a factor of 2.5. Focus lies on exhibited trends in frontier orbital energies, optical band gaps, and absorption intensities, as well as their relation to the molecular structure. Based on the results, we define the concept of donor and acceptor strength, and calculate this quantity for all investigated units. The light-harvesting capabilities of the 80 D–A copolymers were also assessed. This gives a valuable theoretical guideline to the design of D–A copolymers with the potential to reduce the synthesis efforts in the development of new polymers.</p>},
  author       = {Hedström, Svante and Wang, Ergang and Persson, Petter},
  issn         = {0026-8976},
  keyword      = {DFT calculations,Donor–acceptor polymers,frontier orbitals,homopolymers,light-harvesting capabilities},
  language     = {eng},
  month        = {05},
  pages        = {1--12},
  publisher    = {ARRAY(0x8988fd8)},
  series       = {Molecular Physics},
  title        = {Defining donor and acceptor strength in conjugated copolymers},
  url          = {http://dx.doi.org/10.1080/00268976.2016.1181804},
  year         = {2016},
}