{
  "abstract": "Computational screening has become indispensable to organic solar cell (OSC) design, allowing the electronic, optical, and charge-transport properties of a candidate to be predicted before synthesis. Organometallic complexes (OMCs) are especially well suited to this approach: their metal centers offer design handles-tunable frontier-orbital energies, strong spin-orbit coupling (SOC), and metal-to-ligand charge-transfer (MLCT) transitions that purely organic semiconductors lack. Long confined to donor and interlayer roles, OMCs have recently emerged as credible non-fullerene acceptors (NFAs) once functionalized with electron-withdrawing groups, yet their donor and acceptor chemistries have been reviewed in isolation rather than within a common density functional theory (DFT) framework. This review examines how DFT and its time-dependent extension (TD-DFT) guide the design of OMCs that function as both donors and NFAs. We assess the prevailing computational protocols-hybrid and range-separated functionals (B3LYP, CAM-B3LYP, ωB97XD, M06-2X), effective core potentials (LANL2DZ), and continuum solvation models (PCM, SMD) and the descriptors that link molecular structure to device performance: frontier molecular orbital (FMO) energies, reorganization and exciton-binding energies, and SOC matrix elements. The literature is organized by metal center-ferrocene (Fe), iridium (Ir), platinum (Pt), ruthenium (Ru), osmium (Os), and metalloporphyrin/phthalocyanine systems. Across the surveyed systems, DFT-computed band gaps reproduce experimental trends well, and an optimal acceptor LUMO window of -3.5 to -3.9 eV emerges. Within this window, we rationalize the record power conversion efficiencies of 19.24% (ternary Pt-based) and 15.25% (ternary Cu-porphyrin) devices. We distill these findings into transferable, metal-specific design rules alongside a candid assessment of method reliability. We close by charting the integration of machine learning with high-throughput DFT toward OMC-NFAs that exceed 20% efficiency with improved operational stability.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry, University of Okara Okara-56300 Pakistan usman.chemistry@gmail.com usmankhan@uo.edu.pk."
  ],
  "article_type": "review article",
  "arxiv": null,
  "author_total": 1,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Muhammad Usman Khan",
      "orcid": "0000-0003-1900-8136"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/ds3pdedgtczgg.bib",
  "cited_by": 0,
  "doi": "10.1039/d6ra07089b",
  "fulltext_url": "https://europepmc.org/articles/PMC13712235",
  "id": "ds3pdedgtczgg",
  "issns": [
    "2046-2069"
  ],
  "landing_url": "https://europepmc.org/article/MED/42948718",
  "language": "eng",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Chemistry"
    ],
    [
      "openalex",
      "2208|Organic Electronics and Photovoltaics"
    ]
  ],
  "openalex": "W7223847492",
  "pdf_url": "https://europepmc.org/articles/PMC13712235?pdf=render",
  "pmcid": "PMC13712235",
  "pmid": "42948718",
  "published": "2026-10-27",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/ds3pdedgtczgg.ris",
  "sources": [
    {
      "first_seen": "2026-10-31T00:20:33Z",
      "native_id": "MED:42948718",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42948718"
    },
    {
      "first_seen": "2026-10-31T12:22:51Z",
      "native_id": "PMC13712235",
      "source": "pmc",
      "url": "https://doi.org/10.1039/d6ra07089b"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "heading:Chemistry",
      "subfield": "general"
    }
  ],
  "title": "Organometallic complexes as donors and non-fullerene acceptors for organic solar cells: DFT-guided design, structure-property relationships, and future directions.",
  "title_text": "Organometallic complexes as donors and non-fullerene acceptors for organic solar cells: DFT-guided design, structure-property relationships, and future directions.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-31T12:22:51Z",
  "url": "https://research.draconitic.com/paper/ds3pdedgtczgg",
  "venue": "RSC advances",
  "versions": []
}