{
  "abstract": "In working conditions, chalcogen vacancies spontaneously occur in two-dimensional transition metal dichalcogenides (TMDCs) monolayers, affecting their optoelectronic and photocatalytic properties. To study how chalcogen vacancies affect such properties, we use quantum mechanical calculations considering prototypical MX2 (M = Mo, W, X = S and Se) TMDCs monolayers. Band structure calculations reveal that the introduction of vacancies produce electronic states about the Fermi level, hence resulting in the reduction of the band gap. Work function and electrostatic potential calculations show that the introduction of vacancies induce an asymmetry in the electrostatic potential, which may facilitate the charge separation; such feature is absent in a pristine monolayer. All the considered defective structures are capable of performing hydrogen evolution reaction, while co-catalyst is required to perform oxygen evolution reaction when used for water splitting. WS2 and WSe2 defective monolayers can serve as promising candidates for reducing CO2 into useful chemical products. The presented results show that vacancy-containing TMDCs monolayers own photocatalytic capabilities compared to the pristine counterparts, thus showing that defective TMD monolayers have prospective applications and should not be regarded as flawed products to be discarded. Finally, the results might constitute guidelines for the experimental synthesis of vacancy-engineered MX2 monolayers for optoelectronic devices and photocatalytic applications.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Control Engineering, Faculty of Electrical Engineering, Czech Technical University in Prague Technicka 2 Prague 6 16627 Czech Republic +420 224 91 8646 +420 224 35 5713",
    "Engineering Materials & nCATS, FEE, University of Southampton Southampton SO17 1BJ UK"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Tahir Wahab",
      "orcid": "0000-0003-1326-8471"
    },
    {
      "affs": [
        0
      ],
      "name": "Antonio Cammarata",
      "orcid": "0000-0002-5691-0682"
    },
    {
      "affs": [
        1
      ],
      "name": "Tomas Polcar",
      "orcid": "0000-0002-0863-6287"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/eqspznd7hmzyv.bib",
  "cited_by": 0,
  "doi": "10.1039/d6ra08882a",
  "fulltext_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13730537/?tool=EBI",
  "id": "eqspznd7hmzyv",
  "issns": [
    "2046-2069"
  ],
  "landing_url": "https://europepmc.org/article/PMC/PMC13730537",
  "language": "eng",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Chemistry"
    ],
    [
      "openalex",
      "2505|2D Materials and Applications"
    ]
  ],
  "openalex": "W7167595770",
  "pdf_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13730537/pdf/?tool=EBI",
  "pmcid": "PMC13730537",
  "pmid": "42979600",
  "published": "2026-11-03",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/eqspznd7hmzyv.ris",
  "sources": [
    {
      "first_seen": "2026-11-04T15:20:46Z",
      "native_id": "PMC:PMC13730537",
      "source": "europepmc",
      "url": "https://europepmc.org/article/PMC/PMC13730537"
    },
    {
      "first_seen": "2026-11-07T12:23:04Z",
      "native_id": "PMC13730537",
      "source": "pmc",
      "url": "https://doi.org/10.1039/d6ra08882a"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|2D Materials and Applications",
      "subfield": "materials-polymers"
    }
  ],
  "title": "First principles study of chalcogen vacancy effect on the optoelectronic and photocatalytic properties of transition metal dichalcogenides monolayers",
  "title_text": "First principles study of chalcogen vacancy effect on the optoelectronic and photocatalytic properties of transition metal dichalcogenides monolayers",
  "type": "peer-reviewed",
  "updated_at": "2026-11-07T12:23:04Z",
  "url": "https://research.draconitic.com/paper/eqspznd7hmzyv",
  "venue": "RSC advances",
  "versions": []
}