{
  "abstract": "High-throughput first-principles screening of structurally diverse two-dimensional hybrid organic-inorganic perovskites (2D HOIPs) provides a route to systematically explore their photovoltaic properties. Here, we develop a computational workflow with two distinct objectives: spectroscopic limited maximum efficiency (SLME) screening to identify materials with promising photovoltaic potential and nonlinear shift current calculations to characterize their bulk photovoltaic response. Applying this workflow to a curated dataset of experimentally reported 2D HOIPs, we identify more than 25 compounds with SLME values above 25\\% and more than 25 compounds exhibiting shift current responses exceeding 10~$μ$A/V$^2$. We then focus on the Pb-I-based 2D HOIPs with $n=1$ to investigate the influence of spacer chemistry on the shift current response, revealing substantial spacer-dependent variations in both its magnitude and spectral peak position. Overall, these results highlight the potential of high-throughput first-principles calculations to accelerate the discovery of experimentally relevant 2D HOIPs with promising photovoltaic properties while revealing how organic spacer chemistry influences their nonlinear shift photocurrent response.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.27616",
  "author_total": 8,
  "authors": [
    {
      "name": "Vikrant Chaudhary"
    },
    {
      "name": "Fu Li"
    },
    {
      "name": "Yue Zhao"
    },
    {
      "name": "José A. Márquez"
    },
    {
      "name": "Wei Xie"
    },
    {
      "name": "Claudia Draxl"
    },
    {
      "name": "Zhihua Sun"
    },
    {
      "name": "Hongbin Zhang"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/0yxwhbs3vaa0d.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.27616",
  "fulltext_url": null,
  "id": "0yxwhbs3vaa0d",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.27616",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "openalex",
      "2208|Perovskite Materials and Applications"
    ]
  ],
  "openalex": "W7214194135",
  "pdf_url": "https://arxiv.org/pdf/2609.27616",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-23",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/0yxwhbs3vaa0d.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:23:56Z",
      "native_id": "2609.27616",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.27616"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "High-Throughput Photovoltaic Screening and Spacer-Dependent Shift Current in Two-Dimensional Hybrid Perovskites",
  "title_text": "High-Throughput Photovoltaic Screening and Spacer-Dependent Shift Current in Two-Dimensional Hybrid Perovskites",
  "type": "preprint",
  "updated_at": "2026-10-30T12:23:56Z",
  "url": "https://research.draconitic.com/paper/0yxwhbs3vaa0d",
  "venue": "arXiv",
  "versions": []
}