{
  "abstract": "First-principles density functional theory was used to study six (four unreported) hybrid layered double perovskites of the Dion-Jacobson A2MM ′′′ X8 family. All 6 compounds consist of organic diamines that bridge rock-saltordered inorganic octahedra, with Ag+ as the M ′ site and Bi+3/Sb+3 as the M′′′ site. Both aliphatic (1,3-diaminopropane [PDA], 1,4-diaminobutane [BDA], 1,8-diaminooctane [ODA]) and aromatic (para-phenylenediamine [PPDA]) spac-ers are investigated, revealing how composition affects the band gap character and magnitude. Formation energy analysis using the DFT-D3 method reveals negative formation energies with respect to relevant precursors. Furthermore, calculations using the complex dielectric function reveal key optical properties, including absorption coefficients, refractive indices, and complex permittivity.",
  "abstract_shown": true,
  "affiliations": [
    "William Mason High School, 6100 Mason Montgomery Rd, Mason, Ohio, USA, 45040",
    "ChemPrise, 1776 Mentor Ave Ste 188, Cincinnati, Ohio, USA, 45212",
    "NanoCatalytics, 1776 Mentor Ave, Cincinnati, Ohio, USA, 45212"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0,
        1,
        2
      ],
      "name": "Sarang Srikanth"
    },
    {
      "affs": [
        2
      ],
      "name": "Neshwanth Kumar Tene"
    },
    {
      "affs": [
        1,
        2
      ],
      "name": "Srinagesh Kumar Potluri"
    },
    {
      "affs": [
        2
      ],
      "name": "Adam Malofsky"
    },
    {
      "affs": [
        1
      ],
      "name": "Micheal Annis"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/6ww726mny561v.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15010279/v1",
  "fulltext_url": null,
  "id": "6ww726mny561v",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010279/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2208|Perovskite Materials and Applications"
    ]
  ],
  "openalex": "W7221509580",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15010279/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-12",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/6ww726mny561v.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:22Z",
      "native_id": "10.26434/chemrxiv.15010279",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010279/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "source:chemrxiv",
      "subfield": "general"
    }
  ],
  "title": "Density Functional Theory of Dion-Jacobson Double Perovskite Halides",
  "title_text": "Density Functional Theory of Dion-Jacobson Double Perovskite Halides",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:22Z",
  "url": "https://research.draconitic.com/paper/6ww726mny561v",
  "venue": "ChemRxiv",
  "versions": []
}