{
  "abstract": "P-type transparent conducting materials (TCMs) remain scarce, limiting progress in transparent electronics and tandem photovoltaics. Here, we perform a high-throughput computational search across CuI-based ternary X--Cu--I compounds using the minima hopping method combined with density functional theory. Filtering for thermodynamic stability, optical transparency, and light hole effective mass, we identify 58 candidate p-type TCMs, of which 49 are previously unreported. Twenty are p-type degenerate semiconductors with intrinsic hole carriers, including Cu$_2$FI$_2$ (calculated gap 3.75 eV, hole effective mass $0.262\\,m_0$). We further use this dataset to revisit the chemical modulation of the valence band (CMVB) design rules, originally formulated for Cu-based delafossite oxides. Four generalizations emerge: linear Cu coordination is not required, as tetrahedral coordination (CN = 4) is compatible with p-type TCM character; the mechanism extends to halide-based systems with I $5p$ anion states; the Cu $d$ state energy center $ε_d$ is a quantitative descriptor for valence band dispersion; and Cu undercoordination in monovalent-anion hosts drives intrinsic p-type carrier generation through stoichiometric charge balance. These results establish a generalized computational framework for the design of p-type halide TCMs.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.31277",
  "author_total": 3,
  "authors": [
    {
      "name": "Michael Seifert"
    },
    {
      "name": "Miguel A. L. Marques"
    },
    {
      "name": "Silvana Botti"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/46ckkrte113h4.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.31277",
  "fulltext_url": null,
  "id": "46ckkrte113h4",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.31277",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "openalex",
      "2505|Machine Learning in Materials Science"
    ]
  ],
  "openalex": "W7214598207",
  "pdf_url": "https://arxiv.org/pdf/2609.31277",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-25",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/46ckkrte113h4.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:24:52Z",
      "native_id": "2609.31277",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.31277"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "High-throughput computational discovery of CuI-based ternary $p$-type transparent conductors",
  "title_text": "High-throughput computational discovery of CuI-based ternary p-type transparent conductors",
  "type": "preprint",
  "updated_at": "2026-10-30T12:24:52Z",
  "url": "https://research.draconitic.com/paper/46ckkrte113h4",
  "venue": "arXiv",
  "versions": []
}