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PreprintCC BYChemRxiv

What makes a good photoactive monomer: Insights from excited state analysis

  • Marta Gałyńska1
  • Sourian Toranjipour2
  • Paweł Tecmer2
  • Carl Svennerstedt3
  • Johann Lüder4
  • Iulia Emilia Brumboiu2
4 affiliations
  1. 1Faculty of Chemistry, Nicolaus Copernicus University in Toruń,
  2. 2Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toruń
  3. 3Division of Theoretical Chemistry and Biology, KTH Royal Institute of Technology
  4. 4Department of Materials and Optoelectronic Science, National Sun Yat-sen University,
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Abstract

Ground and excited-state properties of a large number of possible donor-acceptor (D-A) monomer units with applications as photoactive polymers in organic photovoltaics (OPVs) were computed at the density functional theory (DFT) and time-dependent DFT (TDDFT) levels. The D-A monomers were constructed from a set of building blocks with donor and acceptor character. Their optoelectronic properties were compared with those of the DA monomer unit of the D18 photoactive polymer to assess their potential performance in OPVs. Based on a set of computed excited-state descriptors, we identify D-A combinations that are expected to have a narrow optical gap, strong absorption, and delocalized excitons favorable to charge separation and hole mobility.

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Cite

BibTeXRIS
BibTeX
@misc{galynska2026what,
  title = {{What makes a good photoactive monomer: Insights from excited state analysis}},
  author = {Marta Gałyńska and Sourian Toranjipour and Paweł Tecmer and Carl Svennerstedt and Johann Lüder and Iulia Emilia Brumboiu},
  howpublished = {ChemRxiv},
  year = {2026},
  month = aug,
  doi = {10.26434/chemrxiv.15008126/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008126/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - What makes a good photoactive monomer: Insights from excited state analysis
AU  - Marta Gałyńska
AU  - Sourian Toranjipour
AU  - Paweł Tecmer
AU  - Carl Svennerstedt
AU  - Johann Lüder
AU  - Iulia Emilia Brumboiu
PY  - 2026
DA  - 2026/08/31
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15008126/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008126/v1
AB  - Ground and excited-state properties of a large number of possible donor-acceptor (D-A) monomer units with applications as photoactive polymers in organic photovoltaics (OPVs) were computed at the density functional theory (DFT) and time-dependent DFT (TDDFT) levels. The D-A monomers were constructed from a set of building blocks with donor and acceptor character. Their optoelectronic properties were compared with those of the DA monomer unit of the D18 photoactive polymer to assess their potential performance in OPVs. Based on a set of computed excited-state descriptors, we identify D-A combinations that are expected to have a narrow optical gap, strong absorption, and delocalized excitons favorable to charge separation and hole mobility.
ER  -