{
  "abstract": "In this work, we present a systematic study of the copper halide compound CsCuBr3, combining mechanochemical synthesis with structural, spectroscopic, electrochemical, and first-principles investigations. Phase-pure orthorhombic CsCuBr3 (space group C2221) was obtained after 3 h of planetary ball milling under atmospheric conditions. Structural and microstructural evolution were carefully monitored via Rietveld refinement and Williamson–Hall analysis, while X-ray photoelectron spectroscopy confirmed the expected composition and the Cu2+ oxidation state. Diffuse reflectance spectroscopy revealed broad absorption extending from the UV to the near-infrared, consistent with charge transfer and Cu2+ d–d transitions. The optical band gap determined using the inverse logarithmic derivative method was 1.40 eV ± 0.04 eV, with a transition parameter of m = 0.49 ± 0.01, consistent with a direct-allowed transition. Spin-polarized DFT + U calculations including spin–orbit coupling yielded a narrow direct gap of 1.29 eV and a weakly antiferromagnetic lowest-energy configuration. QTAIM analysis revealed a non-trivial bonding topology within the strongly Jahn–Teller distorted [Cu2Br9]5− unit, showing that only four of the six Cu–Br contacts contain bond critical points, and these do not correspond simply to the four shortest Cu–Br distances. Electrochemical measurements yielded frontier energy levels of EVB = −5.14 eV and ECB = −3.62 eV, while Mott–Schottky analysis was consistent with p-type behavior, with an acceptor density of ∼1016 cm−3 and a flat-band potential of 0.79 V vs. Ag/Ag+. These results establish a detailed relationship between the local bonding topology and electronic structure of CsCuBr3 and highlight its potential for further investigation in lead-free optoelectronic applications.",
  "abstract_shown": true,
  "affiliations": [
    "Facultad de Química y de Farmacia, Pontificia Universidad Católica de Chile Santiago Chile",
    "Departamento de Química, Universidad Católica Del Norte Antofagasta Chile",
    "Departamento de Química Analítica e Inorgánica, Facultad de Ciencias Químicas, Universidad de Concepción Concepción Chile",
    "Instituto de Ciencias Aplicadas, Facultad de Ingeniería, Universidad Autónoma de Chile Santiago Chile"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 6,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Felipe Saavedra"
    },
    {
      "affs": [
        1
      ],
      "name": "Pablo Garrido"
    },
    {
      "affs": [
        1
      ],
      "name": "Alifhers Mestra"
    },
    {
      "affs": [
        2
      ],
      "name": "Mauricio A. Vega-Pallauta",
      "orcid": "0000-0003-3990-6400"
    },
    {
      "affs": [
        3
      ],
      "name": "Karem Gallardo"
    },
    {
      "affs": [
        0
      ],
      "name": "Rodrigo Castillo",
      "orcid": "0000-0001-5795-1737"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/1bf3tsty3nzgq.bib",
  "cited_by": 0,
  "doi": "10.1039/d6ra08279c",
  "fulltext_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13671112/?tool=EBI",
  "id": "1bf3tsty3nzgq",
  "issns": [
    "2046-2069"
  ],
  "landing_url": "https://europepmc.org/article/PMC/PMC13671112",
  "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|Perovskite Materials and Applications"
    ]
  ],
  "openalex": "W7222174537",
  "pdf_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13671112/pdf/?tool=EBI",
  "pmcid": "PMC13671112",
  "pmid": "42890216",
  "published": "2026-10-15",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/1bf3tsty3nzgq.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:18Z",
      "native_id": "PMC:PMC13671112",
      "source": "europepmc",
      "url": "https://europepmc.org/article/PMC/PMC13671112"
    },
    {
      "first_seen": "2026-11-01T12:23:39Z",
      "native_id": "PMC13671112",
      "source": "pmc",
      "url": "https://doi.org/10.1039/d6ra08279c"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "heading:Chemistry",
      "subfield": "general"
    }
  ],
  "title": "Bonding topology and electronic characterization of mechanochemically synthesized CsCuBr3 as a lead-free p-type semiconductor",
  "title_text": "Bonding topology and electronic characterization of mechanochemically synthesized CsCuBr3 as a lead-free p-type semiconductor",
  "type": "peer-reviewed",
  "updated_at": "2026-11-02T12:20:53Z",
  "url": "https://research.draconitic.com/paper/1bf3tsty3nzgq",
  "venue": "RSC advances",
  "versions": []
}