{
  "abstract": "Transition-metal functionalization and charge-state engineering provide complementary strategies for tailoring the electronic phases of graphene nanoribbons, yet their cooperative influence on spin polarization, optical response, and quantum transport remains poorly understood. Here, we employ spin-polarized density functional theory combined with nonequilibrium Green's function calculations to systematically investigate vanadium-decorated hydrogen-passivated 7-armchair graphene nanoribbons under varying adsorption coverages and charge states. Increasing vanadium coverage progressively strengthens V-3d/C-2p hybridization, enhances adsorption stability through cooperative electronic interactions, and drives the electronic structure from semiconducting to spin-polarized and ultimately half-metallic behavior. Charge-density-difference analysis reveals a transition from localized to delocalized charge redistribution, providing the microscopic origin of the enhanced orbital coupling and magnetic ordering. Charge-state modulation introduces a pronounced electron-hole asymmetry: hole doping reinforces charge transfer, spin polarization, and low-energy optical absorption through stronger V-3d/C-2p hybridization, whereas electron doping produces comparatively weaker electronic reconstruction. The coupled evolution of the electronic structure is reflected in the transport properties, which exhibit a crossover from impurity-assisted conductance enhancement at low vanadium coverage to spin-selective, localization-dominated transport at higher adsorption densities due to the competition between orbital hybridization and carrier scattering. These results establish transition-metal functionalization and charge-state engineering as cooperative approaches for simultaneously tuning the structural, electronic, optical and transport properties of armchair graphene nanoribbons, providing a general framework for the rational design of graphene-based nanoelectronic, optoelectronic, and spintronic devices.",
  "abstract_shown": true,
  "affiliations": [
    "Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University Ho Chi Minh City Vietnam nhan.duongtrong@vlu.edu.vn.",
    "Faculty of Mechanical, Electrical, and Computer Engineering, Van Lang School of Technology, Van Lang University Ho Chi Minh City Vietnam.",
    "Laboratory for Chemical Computation and Modeling, Institute for Computational Science and Artificial Intelligence, Van Lang University Ho Chi Minh City Vietnam.",
    "Faculty of Applied Technology, Van Lang School of Technology, Van Lang University Ho Chi Minh City Vietnam.",
    "Can Tho University 3-2 Road Can Tho Vietnam dmtriet@ctu.edu.vn.",
    "FPT University Can Tho Campus, 600 Nguyen Van Cu Street Can Tho Vietnam.",
    "Center for Materials Innovation & Technology, College of Engineering & Computer Science, VinUniversity Hanoi 100000 Vietnam.",
    "Faculty of Pharmacy and Nursing, Tay Do University 68 Tran Chien Street, Thanh My Area, Cai Rang Ward Can Tho City 900000 Vietnam.",
    "Faculty of Mechanics, Can Tho University of Technology 256 Nguyen Van Cu Street Can Tho Vietnam.",
    "New Industry Creation Hatchery Center (NICHe), Tohoku University Sendai Japan.",
    "Department of Centre for Inter Disciplinary Research, SRM University-AP Amaravati 522240 Andhra Pradesh India."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 9,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Trong Nhan Duong",
      "orcid": "0009-0007-5172-5377"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Minh Tho Nguyen",
      "orcid": "0000-0002-3803-0569"
    },
    {
      "affs": [
        4,
        5
      ],
      "name": "Nguyen Thi Bao Trang"
    },
    {
      "affs": [
        6
      ],
      "name": "Tuan Dung Nguyen"
    },
    {
      "affs": [
        4,
        5
      ],
      "name": "Nguyen Vo Anh Duy"
    },
    {
      "affs": [
        7
      ],
      "name": "Nguyen Chi Toan",
      "orcid": "0009-0002-3596-4240"
    },
    {
      "affs": [
        8
      ],
      "name": "Truc Anh Nguyen"
    },
    {
      "affs": [
        9,
        10
      ],
      "name": "Yoshiyuki Kawazoe",
      "orcid": "0000-0002-2369-7045"
    },
    {
      "affs": [
        4
      ],
      "name": "Minh Triet Dang",
      "orcid": "0000-0003-1769-4873"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/9d69mamksgj4v.bib",
  "cited_by": 0,
  "doi": "10.1039/d6ra06485j",
  "fulltext_url": "https://europepmc.org/articles/PMC13640156",
  "id": "9d69mamksgj4v",
  "issns": [
    "2046-2069"
  ],
  "landing_url": "https://europepmc.org/article/MED/42840639",
  "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": [
    [
      "openalex",
      "2505|Graphene research and applications"
    ]
  ],
  "openalex": "W7220717260",
  "pdf_url": "https://europepmc.org/articles/PMC13640156?pdf=render",
  "pmcid": "PMC13640156",
  "pmid": "42840639",
  "published": "2026-10-06",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/9d69mamksgj4v.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:10Z",
      "native_id": "MED:42840639",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42840639"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2505|Graphene research and applications",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Charge-state-controlled spin polarization and quantum transport in vanadium-decorated 7-armchair graphene nanoribbons.",
  "title_text": "Charge-state-controlled spin polarization and quantum transport in vanadium-decorated 7-armchair graphene nanoribbons.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:18:10Z",
  "url": "https://research.draconitic.com/paper/9d69mamksgj4v",
  "venue": "RSC advances",
  "versions": []
}