{
  "abstract": "Silver-based kesterite chalcogenides have emerged as attractive substitutes for conventional Cu-based solar absorbers because of their reduced cation disorder, improved electronic properties, and photovoltaic potential. The kesterite compounds Ag2Pd(Sn,Ge)X4 (X = S, Se) were investigated via density functional theory (DFT) calculations and were found to be stable. The structural properties were computed using the GGA-PBEsol functional, while the electronic properties were predicted using the GGA, mBJ, GGA+U, and TB-mBJ+U approaches, confirming the direct band gap nature. The calculated band gap energy values are in the range of 1.19–1.9 eV using mBJ+U, finding them suitable for solar cell applications. Spin–orbit coupling (SOC) calculations reveal that the SOC effect is noticeable and a compound dependent reduction, because heavy atoms like Pd, Ag, Sn, and Se cause band splitting along with band reduction. The valence band maximum is contributed by Ag-4d/Pd-4d and chalcogen-p states, whereas the conduction band minimum is contributed by Sn/Ge-p states, which show strong orbital hybridization near the Fermi level. A strong absorption coefficient (∼105 cm−1), favorable optical response, and low energy loss also demonstrate excellent light-harvesting capability. Photovoltaic performance was evaluated using the SCAPS-1D simulation package, with the solar cell architecture FTO/TiO2/Ag2Pd(Sn,Ge)X4/Cu2O/Pt. Among the Sn-based compounds, Ag2PdSnS4, with its near-optimal band gap, exhibits enhanced photovoltaic performance, achieving an open-circuit voltage (VOC) of 1.22 V, short-circuit current density (JSC) of 24.43 mA cm−2, fill factor (FF) of 80%, and power conversion efficiency (PCE) of 23.8%. In the Ge-based series, Ag2PdGeSe4 exhibits the highest predicted performance with a VOC of 1.10 V, JSC of 30.37 mA cm−2, FF of 76%, and PCE of 25.3%. These results indicate that the studied kesterites are emerging environmentally friendly semiconductors for next-generation thin-film photovoltaic and optoelectronic applications.",
  "abstract_shown": true,
  "affiliations": [
    "Center for Computational Materials Science, Department of Physics, University of Malakand Chakdara Pakistan +92-344-6643723",
    "Department of Chemistry, College of Science, King Saud University Riyadh 11451 Saudi Arabia",
    "School of Science, Harbin Institute of Technology (Shenzhen) Shenzhen 518055 PR China",
    "Department of Computer Engineering, Biruni University Istanbul–34010 Turkey",
    "Mathematics Research Center, Near East University 99138 Nicosia Cyprus"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Ihsan Ullah"
    },
    {
      "affs": [
        0
      ],
      "name": "Numan Khan"
    },
    {
      "affs": [
        1
      ],
      "name": "Eman Aldosari"
    },
    {
      "affs": [
        2
      ],
      "name": "Adnan Ali Khan"
    },
    {
      "affs": [
        3,
        4
      ],
      "name": "Yakup Yildirim"
    },
    {
      "affs": [
        0
      ],
      "name": "Imad Khan",
      "orcid": "0000-0001-5670-7150"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/020yyhwt88q0k.bib",
  "cited_by": 0,
  "doi": "10.1039/d6ra07462f",
  "fulltext_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13673667/?tool=EBI",
  "id": "020yyhwt88q0k",
  "issns": [
    "2046-2069"
  ],
  "landing_url": "https://europepmc.org/article/PMC/PMC13673667",
  "language": "eng",
  "licence": "CC-BY-NC",
  "licence_label": "CC BY-NC",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by-nc/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Chemistry"
    ],
    [
      "openalex",
      "2208|Chalcogenide Semiconductor Thin Films"
    ]
  ],
  "openalex": "W7222533952",
  "pdf_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13673667/pdf/?tool=EBI",
  "pmcid": "PMC13673667",
  "pmid": "42890582",
  "published": "2026-10-16",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/020yyhwt88q0k.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:18Z",
      "native_id": "PMC:PMC13673667",
      "source": "europepmc",
      "url": "https://europepmc.org/article/PMC/PMC13673667"
    },
    {
      "first_seen": "2026-11-01T12:23:40Z",
      "native_id": "PMC13673667",
      "source": "pmc",
      "url": "https://doi.org/10.1039/d6ra07462f"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "heading:Chemistry",
      "subfield": "general"
    }
  ],
  "title": "Predicting the photovoltaic and optoelectronic potentials of eco-friendly kesterites Ag2PdMX4 (M = Sn, Ge; X = S, Se) through first-principles calculations",
  "title_text": "Predicting the photovoltaic and optoelectronic potentials of eco-friendly kesterites Ag2PdMX4 (M = Sn, Ge; X = S, Se) through first-principles calculations",
  "type": "peer-reviewed",
  "updated_at": "2026-11-02T12:20:54Z",
  "url": "https://research.draconitic.com/paper/020yyhwt88q0k",
  "venue": "RSC advances",
  "versions": []
}