{
  "abstract": "Organic solar cells offer opportunities for lightweight and flexible solar energy conversion, motivating development of molecular systems with tunable optoelectronic properties. In this study, six novel triphenylamine-based small-molecule donors (RD1-RD6) having donor-πacceptor (D-π-A) design, where dimethoxy triphenylamine-donor, thiophene-bridge, and phenyl with 1,3-indandione derivatives-acceptors are investigated to understand how the terminal acceptor regulates their molecular, electronic and excited state properties. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are employed to understand their structural, optoelectronic and charge-transfer properties. Terminal acceptors via different substitutions systematically modulate frontier orbital energies, with HOMO-LUMO gaps ranging from 1.62 to 2.23 eV, absorption maxima of 396-469 nm, and pronounced intramolecular charge transfer characteristics reaching 69.57%. RD6 exhibited the deepest HOMO (-4.96 eV), highest calculated dipole moment (21.33 D) in methanol, and substantial electron-hole separation, whereas RD3 exhibited the narrowest HOMO-LUMO gap (1.62 eV). All the molecules showed low reorganization energies especially for electrons (0.02 - 0.08 eV), high light-harvesting efficiencies (0.89 - 0.98), and favorable intrinsic charge-transfer characteristics. A Scharber-type model applied to RD6 predicts theoretical PCEs of 18.50% and 19.83% for the binary RD6:Y6-2Cl and ternary RD6:L8-BO:Y6-2Cl configuration. Overall, the results demonstrate that terminal acceptor engineering provides an effective way for tuning electronic and excited-state properties of triphenylamine-based donors.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "name": "Dipanshu Ranjan Pattanayak",
      "orcid": "0009-0001-0674-2406"
    },
    {
      "name": "V N Ravi Kishore Vutukuri"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/6dbw6rq5q7sb7.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15010511/v1",
  "fulltext_url": null,
  "id": "6dbw6rq5q7sb7",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010511/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": "W7222162348",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15010511/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-15",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/6dbw6rq5q7sb7.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:24Z",
      "native_id": "10.26434/chemrxiv.15010511",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010511/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "source:chemrxiv",
      "subfield": "general"
    }
  ],
  "title": "Terminal Acceptor-Substitution Controls Optoelectronic Properties in Triphenylamine Based Donors for Organic Solar Cells: A DFT Approach",
  "title_text": "Terminal Acceptor-Substitution Controls Optoelectronic Properties in Triphenylamine Based Donors for Organic Solar Cells: A DFT Approach",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:24Z",
  "url": "https://research.draconitic.com/paper/6dbw6rq5q7sb7",
  "venue": "ChemRxiv",
  "versions": []
}