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arXiv · 2511.06069

Strain-Tunable Spin Filtering and Valley Splitting Coexisting with Anomalous Hall Effect in 2D Half-Metallic VSe2/VN Heterostructure: Toward a Unified Spintronic-Valleytronic Platform

Vivek Chowdhury·Ahmed Zubair
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Abstract

Rapid progress in valleytronics and spintronics is limited by the scarcity of two-dimensional materials that simultaneously provide robust valley splitting and strong spin selectivity. Here we showed that a van der Waals heterostructure (VSe2/VN) built from hexagonal VSe2 and hexagonal VN addressed this gap. Using first-principles density functional theory, phonon, ab initio molecular dynamics stability tests, Bader charge analysis, and Wannier-based Berry-curvature calculations, we demonstrated an energetically and dynamically stable heterostructure that exhibited interlayer charge transfer and a work function intermediate between the constituent monolayers. The electronic structure showed small indirect PBE gap (108.9 meV), with HSE06 indicating a half-metallic tendency; a sizable conduction-band valley splitting (\Delta CKK' = 22.9 meV for spin-up and \Delta CKK' = 61.3 meV for spin-down); and pronounced spin asymmetry, where the spin-down channel showed a wide semiconducting gap (0.64 eV) while the spin-up channel was nearly gapless. These features yielded a high zero-strain spin-filter efficiency P = 75.4%, tunable to 82.5% under +4% biaxial tensile strain. The heterostructure also supported non-zero, valley-contrasting Berry curvature, and a large anomalous Hall conductivity (peak sigmaxy = 568.33 S/cm). Importantly, mean-field estimation placed the ferromagnetic Curie temperature near room temperature at zero strain (Tc = 284.04 K), while Tc decreased to 183.9 K at +4% strain, the magnetic order remained robust to cryogenic temperatures, providing a beneficial tuning knob to balance spin-filter performance with thermal stability in device-relevant regimes. These results identified VSe2/VN as a practical, strain-tunable platform for integrated valleytronic, spintronic devices, and for exploring anomalous Hall and valley-dependent transport phenomena.

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Vivek Chowdhury, Ahmed Zubair. 2025-11-08. Strain-Tunable Spin Filtering and Valley Splitting Coexisting with Anomalous Hall Effect in 2D Half-Metallic VSe2/VN Heterostructure: Toward a Unified Spintronic-Valleytronic Platform. https://arxiv.org/abs/2511.06069

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