{
  "abstract": "Metal-organic chemical vapor deposition (MOCVD) enables scalable synthesis of layered two-dimensional semiconductors such as transition metal dichalcogenides (TMDs), yet the atomistic mechanisms linking precursor chemistry to multilayer nucleation and film evolution remain elusive, limiting synthesis control. Here, we establish a predictive mechanistic framework for multilayer TMD growth using MoS 2 as a representative system. Combining density functional theory, ReaxFF molecular dynamics, machine learning, and experimental validation, we reveal how metal antisites occupying chalcogen vacancies intrinsically form through surface interactions and serve as transient nucleation centers under experimentally relevant conditions. These defects stabilize epitaxial registry through covalent bonding and ultimately diffuse into the epilayer to form van der Waals interfaces. During this process, H 2 S vapor pressure influences metal-organic precursor decomposition by lowering the complete Mo(CO) 6 decomposition temperature, thereby promoting nucleation-center formation. This framework shifts layered-material synthesis from empirical trial-and-error toward predictive control, providing a computational route for growth of next-generation two-dimensional materials.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemical Engineering",
    "Pennsylvania State University",
    "Department of Modelling and Simulation of Complex Processes, Zuse Institute Berlin, Takustr. 7, Berlin, Germany, 14195",
    "Department of Mathematics and Computer Science, Freie Universität Berlin, Arnimallee 22, Berlin, Germany, D-14195",
    "Department of Materials Science and Engineering",
    "National Yang Ming Chiao Tung University",
    "Department of Mechanical Engineering",
    "2D Crystal Consortium",
    "State University",
    "Paul-Drude-Institut für Festkörperelektronik, Leibniz-Institut im Forschungsverbund Berlin e.V., Hausvogteiplatz 5-7, Berlin, Germany, 10117"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 10,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Matin Salimi Irdmusa"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Luca Donati"
    },
    {
      "affs": [
        2
      ],
      "name": "Fazil Safarov"
    },
    {
      "affs": [
        4,
        5
      ],
      "name": "Yu-Chuan Lin"
    },
    {
      "affs": [
        6,
        1
      ],
      "name": "Yun Kyung Shin"
    },
    {
      "affs": [
        2
      ],
      "name": "Surahit Chewle"
    },
    {
      "affs": [
        4,
        5
      ],
      "name": "Zih-Syun Shen"
    },
    {
      "affs": [
        2
      ],
      "name": "Marcus Weber"
    },
    {
      "affs": [
        0,
        1,
        6,
        7,
        8
      ],
      "name": "Adri C.T. van Duin"
    },
    {
      "affs": [
        7,
        8,
        9
      ],
      "name": "Nadire Nayir"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/5tyrgqrhzvc63.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15009515/v1",
  "fulltext_url": null,
  "id": "5tyrgqrhzvc63",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009515/v1",
  "language": null,
  "licence": "CC-BY-NC",
  "licence_label": "CC BY-NC",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by-nc/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2505|2D Materials and Applications"
    ]
  ],
  "openalex": "W7214609763",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009515/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-28",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/5tyrgqrhzvc63.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:21Z",
      "native_id": "10.26434/chemrxiv.15009515",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009515/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|2D Materials and Applications",
      "subfield": "materials-polymers"
    }
  ],
  "title": "From Metal-Organic Precursors to Coalesced Thin Films: A Predictive, End-to-End Atomistic Framework for MOCVD Multilayer TMD Growth",
  "title_text": "From Metal-Organic Precursors to Coalesced Thin Films: A Predictive, End-to-End Atomistic Framework for MOCVD Multilayer TMD Growth",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:21Z",
  "url": "https://research.draconitic.com/paper/5tyrgqrhzvc63",
  "venue": "ChemRxiv",
  "versions": []
}