Skip to content
DraconiticResearch
Search Sources API
201,818 studies31 sourcesUpdated 31 min ago
Peer-reviewedCC BY-NCRSC advances

Charge-state-controlled spin polarization and quantum transport in vanadium-decorated 7-armchair graphene nanoribbons.

  • Trong Nhan Duong1,2
  • Minh Tho Nguyen3,4
  • Nguyen Thi Bao Trang5,6
  • Tuan Dung Nguyen7
  • Nguyen Vo Anh Duy5,6
  • Nguyen Chi Toan8
  • Truc Anh Nguyen9
  • Yoshiyuki Kawazoe10,11
  • Minh Triet Dang5
11 affiliations
  1. 1Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University Ho Chi Minh City Vietnam [email protected].
  2. 2Faculty of Mechanical, Electrical, and Computer Engineering, Van Lang School of Technology, Van Lang University Ho Chi Minh City Vietnam.
  3. 3Laboratory for Chemical Computation and Modeling, Institute for Computational Science and Artificial Intelligence, Van Lang University Ho Chi Minh City Vietnam.
  4. 4Faculty of Applied Technology, Van Lang School of Technology, Van Lang University Ho Chi Minh City Vietnam.
  5. 5Can Tho University 3-2 Road Can Tho Vietnam [email protected].
  6. 6FPT University Can Tho Campus, 600 Nguyen Van Cu Street Can Tho Vietnam.
  7. 7Center for Materials Innovation & Technology, College of Engineering & Computer Science, VinUniversity Hanoi 100000 Vietnam.
  8. 8Faculty of Pharmacy and Nursing, Tay Do University 68 Tran Chien Street, Thanh My Area, Cai Rang Ward Can Tho City 900000 Vietnam.
  9. 9Faculty of Mechanics, Can Tho University of Technology 256 Nguyen Van Cu Street Can Tho Vietnam.
  10. 10New Industry Creation Hatchery Center (NICHe), Tohoku University Sendai Japan.
  11. 11Department of Centre for Inter Disciplinary Research, SRM University-AP Amaravati 522240 Andhra Pradesh India.
Read full textPDFDOICite

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.

Related

  1. Hydration-Controlled Coupling of Water Polarization and Proton Transport in Nafion Under External Electric Fields
    Daniel P. Luis-Jiménez, Luis A. Martínez-Santiago, Jonathan Toledo-Toledo +3
    PolymersPeer-reviewedCC BYFull textMaterials & polymersEurope PMC
  2. Ionization Energies, Electron Affinities, Bandgaps, Exciton Binding Energies, and Polarization Energies of Orientation-Controlled Picene, [6]-Phenacene, and [7]-Phenacene Thin Films
    Rintaro Makino, Mihiro Kubo, Keiichirou Yonezawa +2
    arXivPreprintCC BY 4.0Full textPhysical chemistryCondensed matterarXiv
  3. Pulsed Laser Deposition of Ferroelectric SrTiO3 Shells Enables Polarization-Controlled Charge Separation in TiO2 Photoanode
    Yiqi Jin, Weizeng Zheng, Beibei Wang +8
    arXivPreprintarXiv licenceFull textPhysical chemistryCondensed matterarXiv
  4. Crystallization-mediated twisting of supramolecular nanoribbons from plant-derived triterpenes
    Xun Niu, Zhangmin Wan, Han Tao +7
    Nature CommunicationsPeer-reviewedCC BY-NC-ND 4.0Full textMaterials & polymersCrossref
  5. Strain-controlled phonon transport in van der Waals hetero-structures: a quantum study
    Bhanu Jai Singh, Shubham Tyagi, Anass Sebbar +3
    npj 2D Materials and ApplicationsPeer-reviewedCC BY 4.0Full textMaterials & polymersHAL

Cite

BibTeXRIS
BibTeX
@article{duong2026chargestatecontrolled,
  title = {{Charge-state-controlled spin polarization and quantum transport in vanadium-decorated 7-armchair graphene nanoribbons.}},
  author = {Trong Nhan Duong and Minh Tho Nguyen and Nguyen Thi Bao Trang and Tuan Dung Nguyen and Nguyen Vo Anh Duy and Nguyen Chi Toan and Truc Anh Nguyen and Yoshiyuki Kawazoe and Minh Triet Dang},
  journal = {RSC advances},
  year = {2026},
  month = oct,
  doi = {10.1039/d6ra06485j},
  url = {https://europepmc.org/article/MED/42840639},
  note = {CC BY-NC},
}
RIS
TY  - JOUR
TI  - Charge-state-controlled spin polarization and quantum transport in vanadium-decorated 7-armchair graphene nanoribbons.
AU  - Trong Nhan Duong
AU  - Minh Tho Nguyen
AU  - Nguyen Thi Bao Trang
AU  - Tuan Dung Nguyen
AU  - Nguyen Vo Anh Duy
AU  - Nguyen Chi Toan
AU  - Truc Anh Nguyen
AU  - Yoshiyuki Kawazoe
AU  - Minh Triet Dang
PY  - 2026
DA  - 2026/10/06
JO  - RSC advances
DO  - 10.1039/d6ra06485j
UR  - https://europepmc.org/article/MED/42840639
AB  - 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.
SN  - 2046-2069
ER  -