{
  "abstract": "Descriptor-based screening for organic photovoltaics ranks molecules on computed properties such as frontier-orbital energies and synthetic accessibility, but such descriptors do not test whether a highly ranked molecule is a chemically sensible material. We screened 17,458 molecules from the PubChemQC database using PCESAScore—Scharber-model efficiency minus the RDKit synthetic-accessibility score—and examined what the metric actually returns. Seven molecules cross the viability threshold, but three are not organic semiconductors (molecular oxygen, a magnesium carbonate salt, a quinhydrone cocrystal) and three more carry reactive groups (two azides, one nitroso). A transparent chemicalvalidity filter and a reactive-group screen reduce the viable set from seven to four to a single stable candidate. The top-ranked molecule, an azidotriazine, reaches a 36.1% nominal efficiency—above the Scharber model’s single-junction ceiling—from a 0.91 eV gap, and carries a 9.26 D dipole and a negative computed reorganization energy: signatures of an unusable material, not a lead. Across the dataset, heteroatom composition correlates only weakly with orbital energies (|r| ≤ 0.34), so no simple design rule holds. Descriptor-based materials screens require an explicit chemical-validity and stability gate; the gap between the pre-and post-gate viable sets is a result in itself.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Physics, Faculty of Science, University of Yaounde, Po. Box 812, Yaounde, Cameroon",
    "Department of Physics, Faculty of Science, University of Douala, Po. Box 24157, Douala, Cameroon"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Patrick Sorrel Mvoto Kongo"
    },
    {
      "affs": [
        1
      ],
      "name": "Steve Cabrel Teguia Kouam"
    },
    {
      "name": "Jean-Pierre TCHAPET NJAFA",
      "orcid": "0000-0002-1936-8353"
    },
    {
      "affs": [
        0
      ],
      "name": "Serge Guy Nana Engo"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/ewcwsmg81j13n.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15006402/v3",
  "fulltext_url": null,
  "id": "ewcwsmg81j13n",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15006402/v3",
  "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": "W7213329904",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-15",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/ewcwsmg81j13n.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:19Z",
      "native_id": "10.26434/chemrxiv.15006402",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15006402/v3"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "source:chemrxiv",
      "subfield": "general"
    }
  ],
  "title": "Efficiency and Accessibility Are Not Enough: Chemical-Validity Filtering in High-Throughput Screening of Organic Photovoltaic Materials",
  "title_text": "Efficiency and Accessibility Are Not Enough: Chemical-Validity Filtering in High-Throughput Screening of Organic Photovoltaic Materials",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:19Z",
  "url": "https://research.draconitic.com/paper/ewcwsmg81j13n",
  "venue": "ChemRxiv",
  "versions": []
}