{
  "abstract": "We present a first-principles study of the electronic structure and thermoelectric properties of Zn-doped SnTe using the Korringa-Kohn-Rostoker method within the coherent potential approximation, complemented by pseudopotential calculations. SnTe is a lead-free analogue of PbTe and a candidate thermoelectric material in which Zn doping has been experimentally reported to enhance the performance of $p$-type samples. We show that Zn introduces a resonant-like impurity state, located within the conduction band, which evolves strongly depending on the Zn concentration. This feature leads to a significant enhancement of the thermopower in $n$-type SnTe. In the valence band, Zn doping induces L-$Σ$ band convergence, also resulting in an increased $p$-type Seebeck coefficient over a broad concentration range and delaying the onset of the bipolar effect. We further demonstrate that the Zn-induced band-structure modifications drive a transition from an inverted to a trivial band ordering, indicating a controllable topological phase transition. Our results clarify the microscopic role of Zn in SnTe and identify doping as a mechanism for simultaneously tuning thermoelectric and topological properties.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.24459",
  "author_total": 2,
  "authors": [
    {
      "name": "Kacper Pryga"
    },
    {
      "name": "Bartlomiej Wiendlocha"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/94hxh35m3rwe5.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.24459",
  "fulltext_url": null,
  "id": "94hxh35m3rwe5",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.24459",
  "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"
    ],
    [
      "arxiv",
      "quant-ph"
    ],
    [
      "openalex",
      "2505|Advanced Thermoelectric Materials and Devices"
    ]
  ],
  "openalex": "W7214054291",
  "pdf_url": "https://arxiv.org/pdf/2609.24459",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-21",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/94hxh35m3rwe5.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:23:19Z",
      "native_id": "2609.24459",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.24459"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    },
    {
      "field": "physics",
      "origin": "arxiv:quant-ph",
      "subfield": "quantum"
    }
  ],
  "title": "On the dual character of Zn impurity in SnTe: Tuning thermoelectric and topological properties",
  "title_text": "On the dual character of Zn impurity in SnTe: Tuning thermoelectric and topological properties",
  "type": "preprint",
  "updated_at": "2026-10-30T12:23:19Z",
  "url": "https://research.draconitic.com/paper/94hxh35m3rwe5",
  "venue": "arXiv",
  "versions": []
}