{
  "abstract": "Probing the local structure and chemistry of wide-bandgap amorphous oxide thin films remains challenging due to the limitations of lab-based spectroscopy. This work integrates X-ray photoelectron spectroscopy (XPS), hard X-ray photoemission spectroscopy (HAXPES), molecular dynamics simulations using machine-learning interatomic potentials, density-functional theory (DFT) calculations, and classical electrostatic modeling of final-state core-ionization effects in Al atoms to uncover the structure and chemistry of amorphous alumina polymorphs made with atomic layer deposition (ALD). DFT calculations using the ΔKohn-Sham method supported the interpretation of final-state effects and validated electrostatic model assumptions. Shifts in the measured Auger parameters were interpreted as extra-atomic relaxation energies, revealing sensitivity to the local coordination environment. Structural disorder and thermal fluctuations were found to govern the distribution of extra-atomic relaxation energies, suggesting that cryo-XPS can isolate and reveal intrinsic structural building blocks of amorphous oxides. Simulated heating and annealing demonstrated that Auger parameter shifts can serve as indicators of phase decomposition in H-supersaturated ALD amorphous alumina. These findings provide a pathway for comprehensive interpretation and predictive modeling of XPS spectra in amorphous wide-bandgap oxides.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 11,
  "authors": [
    {
      "name": "Simon Gramatte"
    },
    {
      "name": "Xing Wang"
    },
    {
      "name": "Michael Alejandro Hernández Bertrán"
    },
    {
      "name": "Claudia Cancellieri"
    },
    {
      "name": "Giovanni Pizzi"
    },
    {
      "name": "Deborah Prezzi"
    },
    {
      "name": "Iurii Timrov"
    },
    {
      "name": "Olivier Politano"
    },
    {
      "name": "Ivo Utke"
    },
    {
      "name": "Lars Jeurgens"
    },
    {
      "name": "Vladyslav Turlo"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/dvbgef1rvr3fp.bib",
  "cited_by": 4,
  "doi": "10.1039/d5ta08586a",
  "fulltext_url": null,
  "id": "dvbgef1rvr3fp",
  "issns": [
    "2050-7488",
    "2050-7496"
  ],
  "landing_url": "https://hal.science/hal-05795654v1",
  "language": "en",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "hal",
      "0.chim"
    ],
    [
      "hal",
      "0.phys"
    ],
    [
      "openalex",
      "2508|Electron and X-Ray Spectroscopy Techniques"
    ]
  ],
  "openalex": "W7134954682",
  "pdf_url": "https://pubs.rsc.org/en/content/articlepdf/2026/ta/d5ta08586a",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-12",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/dvbgef1rvr3fp.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:55Z",
      "native_id": "hal-05795654",
      "source": "hal",
      "url": "https://hal.science/hal-05795654v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2508|Electron and X-Ray Spectroscopy Techniques",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Bridging classical and quantum interpretation of chemical state analysis by XPS/HAXPES to resolve short-range order in amorphous alumina films",
  "title_text": "Bridging classical and quantum interpretation of chemical state analysis by XPS/HAXPES to resolve short-range order in amorphous alumina films",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:17:55Z",
  "url": "https://research.draconitic.com/paper/dvbgef1rvr3fp",
  "venue": "Journal of Materials Chemistry A",
  "versions": []
}