{
  "abstract": "The unique out-of-plane structural asymmetry of Janus MXenes makes them an attractive class of two-dimensional materials, enabling flexibility in tailoring their physical properties. Employing first-principles calculations, we systematically explored the structural stability, mechanical properties, electronic structure, and thermoelectric transport properties of the novel Janus YNbC monolayer in comparison with its parent Nb₂C and Y₂C MXenes. The mechanical and dynamic stability of the proposed structure was established through elastic-constant analysis and phonon-dispersion spectra, respectively. Cohesive-, formation-, and decomposition-energy analyses indicate favorable bonding with respect to isolated atoms and a metastable character relative to the considered parent-MXene phases. Its finite-temperature thermodynamic behaviour was investigated within the harmonic phonon approximation. The calculated mechanical properties indicate that YNbC possesses favorable mechanical robustness with characteristics intermediate between those of Nb₂C and Y₂C. Electronic-structure calculations reveal a substantial modification induced by Janus symmetry breaking. While the parent MXenes exhibit metallic characteristics, at the PBE level, Janus YNbC shows semimetallic behaviour, characterized by a small indirect band overlap of approximately 14.6 meV, whereas the HSE functional produces a finite indirect band gap of approximately 0.1 eV, indicating narrow-gap semiconducting behaviour at this level of theory. Furthermore, the calculated thermoelectric transport coefficients demonstrate a favorable thermoelectric response for YNbC compared with the parent MXenes. Overall, Janus engineering offers a promising route to transforming metallic MXenes into narrow-gap materials with favorable electronic thermoelectric transport properties. These results suggest that narrow-bandgap YNbC holds promise for electronic and thermoelectric applications.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Physics, Razi University Kermanshah Iran hamze.mousavi@gmail.com."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Hamze Mousavi",
      "orcid": "0000-0001-6534-8188"
    },
    {
      "affs": [
        0
      ],
      "name": "Moein Asshabi"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/6491bbry0fqv7.bib",
  "cited_by": 0,
  "doi": "10.1039/d6ra06232f",
  "fulltext_url": "https://europepmc.org/articles/PMC13682631",
  "id": "6491bbry0fqv7",
  "issns": [
    "2046-2069"
  ],
  "landing_url": "https://europepmc.org/article/MED/42903973",
  "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": [
    [
      "openalex",
      "2505|MXene and MAX Phase Materials"
    ]
  ],
  "openalex": "W7223046859",
  "pdf_url": "https://europepmc.org/articles/PMC13682631?pdf=render",
  "pmcid": "PMC13682631",
  "pmid": "42903973",
  "published": "2026-10-20",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/6491bbry0fqv7.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:19:53Z",
      "native_id": "MED:42903973",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42903973"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|MXene and MAX Phase Materials",
      "subfield": "materials-polymers"
    }
  ],
  "title": "YNbC, novel Janus MXene: a first-principles study.",
  "title_text": "YNbC, novel Janus MXene: a first-principles study.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:19:53Z",
  "url": "https://research.draconitic.com/paper/6491bbry0fqv7",
  "venue": "RSC advances",
  "versions": []
}