Export citation

Export citation

Choose format for download:

Download Citation

    Nonmagnetic vacancy engineering for enhanced spin-orbit and valley splitting in WS2/CrBr3 van der Waals heterostructures

    Danyang Guo, Yongsheng Zhao, Haishan Zhang, Juan Lyu, Jian Gong*, and Shaoqiang Guo†

    • *Contact author: ndgong@imu.edu.cn
    • †Contact author: shaoqiangguo@imu.edu.cn

    Phys. Rev. B 113, 115305 – Published 9 March, 2026

    DOI: https://doi.org/10.1103/dx2q-x449

    Abstract

    The development of predictive theories for spin and valley properties in WS2/CrBr3 heterostructures requires fundamental understanding of nonmagnetic vacancy effects. Using density functional theory calculations, we find that nonmagnetic vacancies significantly enhance the spin-orbit splitting at the K and K′ valleys in the conduction band minimum of monolayer WS2 (78.2 meV for W vacancies). However, valley splitting remains prohibited due to preserved time-reversal symmetry. By constructing a van der Waals heterostructure with a monolayer CrBr3 magnetic substrate induces weak exchange interactions, generating a minor valley splitting (−0.8 meV). Remarkably, vacancy engineering amplifies this effect: sulfur vacancies (V1−V4) induce valley splitting ranging from 3.2 to 9.0 meV, while specific tungsten vacancies (V6) achieve a maximum valley splitting of 13.2 meV. Our findings reveal that vacancy-induced orbital hybridization and asymmetric potential gradients enhance Rashba spin-orbit coupling. Furthermore, the combining between nonmagnetic vacancy symmetry in WS2 and weak magnetic exchange from CrBr3 establishes an unconventional symmetry protection mechanism for valley splitting enhancement. This defect engineering strategy provides a pathway for designing tunable valleytronic and spintronic devices based on vertical heterojunctions via precise atomic-scale defect control.

    Physics Subject Headings (PhySH)

    Authorization Required

    We need you to provide your credentials before accessing this content.

    Supplemental Material (Subscription Required)

    References (Subscription Required)

    Outline

    Information

    Sign In to Your Journals Account

    Filter

    Filter

    Article Lookup

    Enter a citation