{
  "abstract": "First-principles density functional theory (DFT) is employed to evaluate the structural, electronic, optical, thermoelectric, and electrocatalytic properties of monolayer CrSi2N4. Its symmetric N-Si-N-Cr-N-Si-N septuple-layer structure exhibits dynamic, thermal (300 K), and mechanical stability, supported by a -8.76 eV/atom cohesive energy. PBE and HSE06 functionals reveal an indirect bandgap of 0.58 eV and 2.16 eV, respectively, driven by localized Cr-3d and N-2p states. The monolayer features 15.57 static dielectric constant and maximum absorption coefficients of 0.9 X 10^6 cm-1 (visible) and 1.4 X 10^6 cm-1 (deep-UV). Semiclassical Boltzmann calculations predict an outstanding room-temperature n-type thermoelectric power factor of 3.5 x mW/mK2. For hydrogen evolution (HER), the basal plane yields a baseline hydrogen adsorption free energy (ΔGH) of 1.05 eV at the N-site. Applying +5% expansive biaxial strain improves HER kinetics, reducing ΔGH to 0.46 eV. Thus, CrSi2N4 is a resilient, tuneable candidate for waste-heat recovery, photodetectors, and sustainable electrocatalysis.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2605.14408",
  "author_total": 3,
  "authors": [
    {
      "name": "Rao Uzair Ahmad"
    },
    {
      "name": "Fahd Sikandar Khan"
    },
    {
      "name": "Nasir Javed"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/8aqne4vz01af4.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2605.14408",
  "fulltext_url": null,
  "id": "8aqne4vz01af4",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2605.14408",
  "language": null,
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  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mes-hall"
    ],
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "arxiv",
      "physics.app-ph"
    ],
    [
      "arxiv",
      "physics.chem-ph"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2605.14408",
  "pmcid": null,
  "pmid": null,
  "published": "2026-05-14",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/8aqne4vz01af4.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:25:31Z",
      "native_id": "2605.14408",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2605.14408"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:physics.app-ph",
      "subfield": "applied-instrumentation"
    },
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mes-hall",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Strain-Enhanced Hydrogen Evolution, Electrical, Optical, and Thermoelectric Properties of the Multifunctional 2D CrSi2N4 Monolayer",
  "title_text": "Strain-Enhanced Hydrogen Evolution, Electrical, Optical, and Thermoelectric Properties of the Multifunctional 2D CrSi2N4 Monolayer",
  "type": "preprint",
  "updated_at": "2026-10-30T12:25:31Z",
  "url": "https://research.draconitic.com/paper/8aqne4vz01af4",
  "venue": "arXiv",
  "versions": [
    {
      "doi": "10.1016/j.surfin.2026.110092",
      "pid": null,
      "relation": "published-as",
      "title": null,
      "venue": null
    }
  ]
}