{
  "abstract": "The development of efficient photocatalysts for solar-driven water splitting remains a critical challenge due to limited light absorption, rapid charge recombination, and insufficient redox capability. In this work, we propose a GaAs/GeH van der Waals (vdW) heterostructure and systematically investigate its structural, electronic, mechanical, optical, and photocatalytic properties using first-principles calculations. The results demonstrate that the heterostructure is energetically, mechanically, and dynamically stable and exhibits a direct band gap with a type-II band alignment, enabling effective spatial separation of photogenerated charge carriers. The GaAs/GeH heterostructure shows a reduced band gap and significantly enhanced optical absorption in the visible region. In addition, improved electron mobility is observed, which is beneficial for charge transport. Importantly, the band-edge positions are well aligned with the redox potentials of water, allowing both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) to proceed. The system follows a direct Z-scheme charge transfer mechanism driven by an intrinsic built-in electric field, which preserves strong redox ability while suppressing carrier recombination. As a result, a theoretical solar-to-hydrogen (STH) conversion efficiency of 24.41% is achieved, demonstrating competitive photocatalytic performance compared with previously reported 2D heterostructures.These findings highlight the strong potential of the GaAs/GeH heterostructure for efficient solar-driven water splitting and provide valuable insights for the rational design of advanced photocatalytic materials.",
  "abstract_shown": true,
  "affiliations": [
    "Faculty of Fundamental Sciences, Hanoi University of Industry 298 Cau Dien Hanoi 100000 Vietnam",
    "Division of Physics, School of Education, Dong Thap University Cao Lanh 870000 Vietnam",
    "Department of Materials Science and Engineering, Le Quy Don Technical University Hanoi 100000 Vietnam",
    "Center for Environmental Intelligence, VinUniversity Hanoi 100000 Vietnam",
    "School of Chemistry, Monash University Melbourne Victoria 3800 Australia",
    "New Industry Creation Hatchery Center (NICHe), Tohoku University Sendai 980-8579 Japan",
    "Department of Centre for Inter Disciplinary Research, SRM University-AP Amaravati 522240 Andhra Pradesh India",
    "College of Engineering and Computer Science, VinUniversity Hanoi 100000 Vietnam"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 11,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Tran T. Nhan",
      "orcid": "0000-0002-3446-9574"
    },
    {
      "affs": [
        1
      ],
      "name": "Pham T. Truong",
      "orcid": "0009-0000-4008-6193"
    },
    {
      "affs": [
        1
      ],
      "name": "Le T. Ngoc Tu"
    },
    {
      "affs": [
        1
      ],
      "name": "Huynh V. Phuc",
      "orcid": "0000-0001-8063-0923"
    },
    {
      "affs": [
        2
      ],
      "name": "Chuong V. Nguyen",
      "orcid": "0000-0002-8365-3343"
    },
    {
      "affs": [
        3
      ],
      "name": "Ngoc-Trung Nguyen"
    },
    {
      "affs": [
        3
      ],
      "name": "Trang Minh Pham"
    },
    {
      "affs": [
        3
      ],
      "name": "Thi Kim Cuong Phu",
      "orcid": "0000-0002-1987-5451"
    },
    {
      "affs": [
        4
      ],
      "name": "Tam Duy Nguyen"
    },
    {
      "affs": [
        5,
        6
      ],
      "name": "Yoshiyuki Kawazoe",
      "orcid": "0000-0002-2369-7045"
    },
    {
      "affs": [
        3,
        7
      ],
      "name": "Thi Viet Bac Phung",
      "orcid": "0000-0001-7717-2538"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/dpbcvav61fz9a.bib",
  "cited_by": 0,
  "doi": "10.1039/d6ra08869d",
  "fulltext_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13673663/?tool=EBI",
  "id": "dpbcvav61fz9a",
  "issns": [
    "2046-2069"
  ],
  "landing_url": "https://europepmc.org/article/PMC/PMC13673663",
  "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": [
    [
      "heading",
      "Chemistry"
    ],
    [
      "openalex",
      "2105|Advanced Photocatalysis Techniques"
    ]
  ],
  "openalex": "W7222574422",
  "pdf_url": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13673663/pdf/?tool=EBI",
  "pmcid": "PMC13673663",
  "pmid": "42890600",
  "published": "2026-10-16",
  "publisher": "Royal Society of Chemistry",
  "ris": "https://research.draconitic.com/paper/dpbcvav61fz9a.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:25Z",
      "native_id": "PMC:PMC13673663",
      "source": "europepmc",
      "url": "https://europepmc.org/article/PMC/PMC13673663"
    },
    {
      "first_seen": "2026-11-01T12:23:40Z",
      "native_id": "PMC13673663",
      "source": "pmc",
      "url": "https://doi.org/10.1039/d6ra08869d"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "heading:Chemistry",
      "subfield": "general"
    }
  ],
  "title": "High solar-to-hydrogen efficiency in a direct Z-scheme GaAs/GeH van der Waals heterostructure for photocatalytic water splitting",
  "title_text": "High solar-to-hydrogen efficiency in a direct Z-scheme GaAs/GeH van der Waals heterostructure for photocatalytic water splitting",
  "type": "peer-reviewed",
  "updated_at": "2026-11-02T12:20:54Z",
  "url": "https://research.draconitic.com/paper/dpbcvav61fz9a",
  "venue": "RSC advances",
  "versions": []
}