{
  "abstract": "Gallium selenide (GaSe) is a layered III-VI semiconductor whose bulk crystal serves as the essential energetic reference for modeling the isolated monolayer. We present a systematic density-functional-theory (DFT) study of the centrosymmetric $β$(2H)-GaSe polymorph, employing the GGA-PBE functional supplemented with a semiempirical Grimme DFT-D2 dispersion correction to accurately capture the weak van der Waals interlayer coupling. The optimized in-plane lattice parameter agrees well with experimental values (within about 1.3%), while the out-of-plane parameter c is overestimated by the DFT-D2 correction relative to experiment, a known limitation of this dispersion scheme when the pairwise $C_6$ coefficients are not specifically fitted for the compound class under study. Electronic structure calculations confirm a non-magnetic, direct-gap profile (1.12 eV). Although this magnitude reflects the well-known underestimation of semilocal functionals, the qualitative band topology accurately captures the intrinsic two-dimensional carrier confinement within the bulk material. Consequently, this optimized three-dimensional framework provides a consistent energetic baseline for quantifying exfoliation processes, offering a reliable starting point for future theoretical explorations of the two-dimensional limit, such as surface functionalization for potential spintronic applications.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.10301",
  "author_total": 3,
  "authors": [
    {
      "name": "Julián A. Aros-González"
    },
    {
      "name": "Camilo A. Huertas-Archila"
    },
    {
      "name": "Miguel J. Espitia-Rico"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/b4cm37aw9397h.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.10301",
  "fulltext_url": null,
  "id": "b4cm37aw9397h",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.10301",
  "language": null,
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "openalex",
      "2505|2D Materials and Applications"
    ]
  ],
  "openalex": "W7212190813",
  "pdf_url": "https://arxiv.org/pdf/2609.10301",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-09",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/b4cm37aw9397h.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:20:12Z",
      "native_id": "2609.10301",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.10301"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Structural and Electronic Properties of Bulk $β$(2H)-GaSe from First-Principles DFT Calculations with van der Waals Corrections",
  "title_text": "Structural and Electronic Properties of Bulk β(2H)-GaSe from First-Principles DFT Calculations with van der Waals Corrections",
  "type": "preprint",
  "updated_at": "2026-10-30T12:20:12Z",
  "url": "https://research.draconitic.com/paper/b4cm37aw9397h",
  "venue": "arXiv",
  "versions": []
}