Temperature-Dependent Optical Properties of Flexible Donor - Acceptor Polymers

Research output: Contribution to journalArticle


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.


  • Svante Hedström
  • Patrik Henriksson
  • Ergang Wang
  • Mats R. Andersson
  • Petter Persson
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Theoretical Chemistry
Original languageEnglish
Pages (from-to)6453-6463
JournalJournal of Physical Chemistry C
Issue number12
StatePublished - 2015
Publication categoryResearch

Bibliographic note

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)

Related research output

Hedström, S., 2015, Department of Chemistry, Lund University. 216 p.

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