{
  "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.",
  "abstract_shown": true,
  "affiliations": [
    "Faculty of Chemistry, Nicolaus Copernicus University in Toruń,",
    "Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toruń",
    "Division of Theoretical Chemistry and Biology, KTH Royal Institute of Technology",
    "Department of Materials and Optoelectronic Science, National Sun Yat-sen University,"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Marta Gałyńska",
      "orcid": "0000-0002-0968-1856"
    },
    {
      "affs": [
        1
      ],
      "name": "Sourian Toranjipour"
    },
    {
      "affs": [
        1
      ],
      "name": "Paweł Tecmer",
      "orcid": "0000-0001-6347-878X"
    },
    {
      "affs": [
        2
      ],
      "name": "Carl Svennerstedt"
    },
    {
      "affs": [
        3
      ],
      "name": "Johann Lüder",
      "orcid": "0000-0001-6603-8376"
    },
    {
      "affs": [
        1
      ],
      "name": "Iulia Emilia Brumboiu",
      "orcid": "0000-0003-1671-8298"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/b6kwp40rznn7s.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008126/v1",
  "fulltext_url": null,
  "id": "b6kwp40rznn7s",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008126/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2208|Organic Electronics and Photovoltaics"
    ]
  ],
  "openalex": "W7204929166",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008126/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-08-31",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/b6kwp40rznn7s.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15008126",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008126/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "source:chemrxiv",
      "subfield": "general"
    }
  ],
  "title": "What makes a good photoactive monomer: Insights from excited state analysis",
  "title_text": "What makes a good photoactive monomer: Insights from excited state analysis",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:17Z",
  "url": "https://research.draconitic.com/paper/b6kwp40rznn7s",
  "venue": "ChemRxiv",
  "versions": []
}