{
  "abstract": "Herein, the structural, elastic, optoelectronic and thermoelectric properties of double halide X2InAsF6 (X = K, Rb, Cs) perovskites are investigated using density functional theory (DFT). The analysis of structural properties indicates that the studied compounds adopt a stable non-magnetic ground state with Fm3̄m symmetry. The calculated octahedral factor (Δµ), Goldschmidt tolerance factor (τG), modified tolerance factor (τ), and formation enthalpy (ΔHf) confirm their structural and thermodynamic stability. Mechanical parameters, including Poisson's ratio (ν > 0.26), Pugh's ratio (B/G > 1.75), and the anisotropy factor (A ≠ 1), confirm that all compounds are ductile and elastically anisotropic. The modified Becke Johnson potential (mBJ) calculations reveal direct band gaps of 2.61 eV (K2InAsF6), 2.70 eV (Rb2InAsF6), and 2.74 eV (Cs2InAsF6). Optical analysis reveals strong absorption extending from the visible to ultraviolet regions with high absorption coefficients (α ≈ 104 cm−1) in the 5.9–6.4 eV energy range. Furthermore, the investigated compounds exhibit high Seebeck coefficients (>200 µV K−1) and figures of merit (>0.7) throughout the 300–800 K temperature range. Overall, these findings demonstrate the significant potential of X2InAsF6 compounds for optoelectronic and energy conversion technologies.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Physics, University of Agriculture Faisalabad Faisalabad 38040 Pakistan",
    "Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University P.O. Box 84428 Riyadh 11671 Saudi Arabia",
    "Central Labs, King Khalid University AlQura'a, P.O. Box 960 Abha Saudi Arabia",
    "Department of Physics, Faculty of Science, King Khalid University P.O. Box 960 Abha Saudi Arabia"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Nimra Asif"
    },
    {
      "affs": [
        0
      ],
      "name": "Muhammad Yaseen",
      "orcid": "0000-0002-2128-6680"
    },
    {
      "affs": [
        1
      ],
      "name": "Nada Alfryyan"
    },
    {
      "affs": [
        0
      ],
      "name": "Sidra Sarfaraz"
    },
    {
      "affs": [
        0
      ],
      "name": "Muhammad Adnan"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Imed Boukhris"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/dhtac7sy3e3z0.bib",
  "cited_by": 0,
  "doi": "10.1039/d6ra07016g",
  "fulltext_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13656418/?tool=EBI",
  "id": "dhtac7sy3e3z0",
  "issns": [
    "2046-2069"
  ],
  "landing_url": "https://europepmc.org/article/PMC/PMC13656418",
  "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|Advanced Thermoelectric Materials and Devices"
    ]
  ],
  "openalex": "W7221529590",
  "pdf_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13656418/pdf/?tool=EBI",
  "pmcid": "PMC13656418",
  "pmid": "42866487",
  "published": "2026-10-12",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/dhtac7sy3e3z0.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:25Z",
      "native_id": "PMC:PMC13656418",
      "source": "europepmc",
      "url": "https://europepmc.org/article/PMC/PMC13656418"
    },
    {
      "first_seen": "2026-11-01T12:23:36Z",
      "native_id": "PMC13656418",
      "source": "pmc",
      "url": "https://doi.org/10.1039/d6ra07016g"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Advanced Thermoelectric Materials and Devices",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Mechanically stable X2InAsF6 (X = K, Rb, Cs) for optoelectronic and wasted heat recovery applications",
  "title_text": "Mechanically stable X2InAsF6 (X = K, Rb, Cs) for optoelectronic and wasted heat recovery applications",
  "type": "peer-reviewed",
  "updated_at": "2026-11-02T12:20:50Z",
  "url": "https://research.draconitic.com/paper/dhtac7sy3e3z0",
  "venue": "RSC advances",
  "versions": []
}