{
  "abstract": "Soft lattices combined with strong electron-phonon coupling in metal halide perovskites result in a complex interplay between electronic and lattice degrees of freedom. This interplay complicates the interpretation of time-resolved spectroscopic signals, such as transient absorption spectra. Here, we develop a first-principles approach that combines a nonequilibrium extension of the Bethe-Salpeter equation with ab initio molecular dynamics to resolve the origin of transient absorption. This approach can quantitatively disentangle electronic and thermal lattice contributions across femtosecond-to-picosecond time scales. Exemplified with CH3NH3PbBr3, we find that on the femtosecond scale, both X-ray and optical transient absorption spectra are dominated by electronic contributions: Photoinduced Coulomb screening weakens the effective electron-hole interaction and blueshifts the excitonic resonances, whereas Pauli blocking is negligible in the X-ray region but non-negligible in the optical one. On the picosecond scale, thermal lattice contributions become essential, with distinct mechanisms dominating different spectral regions: Lattice vibrations lead to spectral redistribution in the X-ray transient absorption spectrum, whereas lattice expansion blueshifts the optical transient absorption spectrum.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Physics and CSMB, Humboldt-Universität zu Berlin, 12489Berlin, Germany.",
    "Distributed Algorithms and Supercomputing Department, 14195Berlin, Germany.",
    "European Theoretical Spectroscopy Facility (ETSF), Ecole Polytechnique, 91120Palaiseau, France."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 3,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Lu Qiao",
      "orcid": "0009-0002-0344-1082"
    },
    {
      "affs": [
        1
      ],
      "name": "Ronaldo Rodrigues Pela"
    },
    {
      "affs": [
        0,
        2
      ],
      "name": "Claudia Draxl",
      "orcid": "0000-0003-3523-6657"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/2jb6667gx8cmt.bib",
  "cited_by": 0,
  "doi": "10.1021/jacs.6c14114",
  "fulltext_url": "https://europepmc.org/articles/PMC13674265",
  "id": "2jb6667gx8cmt",
  "issns": [
    "0002-7863",
    "1520-5126"
  ],
  "landing_url": "https://europepmc.org/article/MED/42913530",
  "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": [
    [
      "openalex",
      "2208|Perovskite Materials and Applications"
    ]
  ],
  "openalex": "W7167586587",
  "pdf_url": "https://europepmc.org/articles/PMC13674265?pdf=render",
  "pmcid": "PMC13674265",
  "pmid": "42913530",
  "published": "2026-10-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/2jb6667gx8cmt.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:20:14Z",
      "native_id": "MED:42913530",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42913530"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "journal-openalex:1605|Chemical Reaction Mechanisms",
      "subfield": "organic"
    }
  ],
  "title": "Disentangling Electronic and Lattice Contributions to Transient Absorption in Metal Halide Perovskites: A First-Principles Study of CH3NH3PbBr3.",
  "title_text": "Disentangling Electronic and Lattice Contributions to Transient Absorption in Metal Halide Perovskites: A First-Principles Study of CH3NH3PbBr3.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:20:14Z",
  "url": "https://research.draconitic.com/paper/2jb6667gx8cmt",
  "venue": "Journal of the American Chemical Society",
  "versions": []
}