{
  "abstract": "Removing one chalcogen layer from a transition-metal dichalcogenide monolayer leaves an undercoordinated sheet that reconstructs as the remaining chalcogen atoms cross the metal plane. Here, we combine \\textit{ab initio} and reactive molecular dynamics (MD) simulations of depleted MoS$_2$, MoSe$_2$, and Janus MoSSe, examining each remaining chalcogen on two parent lattices, to show that the remaining chalcogen type determines the structural reconstruction, with only a minor influence from the parent lattice. In \\textit{ab initio} trajectories of the Janus-derived sheets, Se crosses the Mo plane already at 300~K, whereas S stays in place at 300~K and the sheet reconstructs only at 900~K. With a free in-plane cell, the crossings precede an anisotropic lattice contraction, which therefore results from the structural reconstruction. Reactive MD simulations of 50~nm sheets show that, when S remains, the Mo lattice stays crystalline in nanometric domains that disappear with time and temperature, with pores/holes at 900~K. In contrast, when Se remains, the Mo lattice loses crystalline order within the first picosecond, and 36--39\\% of the Se atoms cross at every temperature. In a depleted lateral MoS$_2$/MoSe$_2$ heterostructure, both modes coexist in one sheet, each half reconstructing like its single-chalcogen counterpart, suggesting chalcogen patterning as a route to define crystalline and disordered regions in a single monolayer.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.32712",
  "author_total": 6,
  "authors": [
    {
      "name": "Bruno Ipaves"
    },
    {
      "name": "Guilherme S. L. Fabris"
    },
    {
      "name": "Raphael B. Oliveira"
    },
    {
      "name": "Pulickel M. Ajayan"
    },
    {
      "name": "Marcelo L. Pereira Junior"
    },
    {
      "name": "Douglas S. Galvão"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/c4wgabap21brk.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.32712",
  "fulltext_url": null,
  "id": "c4wgabap21brk",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.32712",
  "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",
      "2505|2D Materials and Applications"
    ]
  ],
  "openalex": "W7223670137",
  "pdf_url": "https://arxiv.org/pdf/2610.32712",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-23",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/c4wgabap21brk.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:35:15Z",
      "native_id": "2610.32712",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.32712"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "On the Spontaneous Structural Reconstructions of Chalcogen-Depleted MoS$_2$, MoSe$_2$, and Janus MoSSe Monolayers",
  "title_text": "On the Spontaneous Structural Reconstructions of Chalcogen-Depleted MoS_2, MoSe_2, and Janus MoSSe Monolayers",
  "type": "preprint",
  "updated_at": "2026-10-30T12:35:15Z",
  "url": "https://research.draconitic.com/paper/c4wgabap21brk",
  "venue": "arXiv",
  "versions": []
}