{
  "abstract": "The exploration of next-generation wide-gap semiconductors with extreme work functions is highly desirable for the continued advancement of electronic and optoelectronic devices. By using first principles calculations, we show that \\b{eta}-TeO3, with a wide band gap exceeding 3 eV, emerges as a promising n-type semiconductor exhibiting ultrahigh work functions of up to ~8 eV. Intentionally or unintentionally incorporated interstitial H, Li, Na, Cu, Mg, and Zn impurities and substitutional F impurities are identified as shallow donors, whereas O vacancies act as minor carrier-compensating defects that locally trap electrons at neighbouring Te sites. The work function is evaluated across a series of low-index nonpolar surfaces. The presence of ordered O vacancies is energetically favoured on these surfaces and tends to reduce the corresponding work functions. These findings underscore the significance of precise control over the O chemical potential to suppress surface O-vacancy formation, thereby preserving the exceptional electronic performance of \\b{eta}-TeO3 associated with ultrahigh work functions. Collectively, the results highlight the potential of \\b{eta}-TeO3 for hole injection/extraction/transport layers as well as transparent electrodes for applications such as light-emitting devices and photovoltaic cells, while providing useful guidance on carrier doping and surface tuning for these practical applications through elucidating the effects of the point-defect and surface configurations on the electronic properties.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.18076",
  "author_total": 5,
  "authors": [
    {
      "name": "Tianwei Wang"
    },
    {
      "name": "Teruya Nagafuji"
    },
    {
      "name": "Kota Hanzawa"
    },
    {
      "name": "Hidenori Hiramatsu"
    },
    {
      "name": "Fumiyasu Oba"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/9df109cfy2966.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.18076",
  "fulltext_url": null,
  "id": "9df109cfy2966",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.18076",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2610.18076",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-13",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/9df109cfy2966.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:29:11Z",
      "native_id": "2610.18076",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.18076"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Tellurium trioxide as an n-type wide-gap semiconductor with ultrahigh work functions from first principles",
  "title_text": "Tellurium trioxide as an n-type wide-gap semiconductor with ultrahigh work functions from first principles",
  "type": "preprint",
  "updated_at": "2026-10-30T12:29:11Z",
  "url": "https://research.draconitic.com/paper/9df109cfy2966",
  "venue": "arXiv",
  "versions": []
}