High-efficiency spin filtering mediated by localized states in Mo-doped GaSe monolayers
Phys. Rev. B 114, 185431 – Published 30 September, 2026
DOI: https://doi.org/10.1103/skwd-9vcl
Abstract
The realization of half-metallicity in two-dimensional materials is of considerable interest for the development of nanoscale spintronic devices. In this work, we systematically investigate the electronic structure and spin-dependent quantum transport properties of substitutionally Mo-doped GaSe monolayers using first-principles calculations combined with the nonequilibrium Green's function formalism. Our results show that Mo substitution induces half-metallic behavior in intrinsically nonmagnetic GaSe. Driven by strong hybridization and substantial on-site exchange splitting, the spin-down channel exhibits a wide energy gap of 1.65 eV, resulting in highly spin-selective transport. Within the collinear spin-conserving transport framework employed here, the calculated spin-filtering efficiency reaches 100% under all finite bias voltages within the range of . The spin-up channel also exhibits pronounced negative differential resistance and a magnetoresistance ratio exceeding . Real-space analysis further reveals that the spin-polarized transport is mediated by a rhombic reticular nanochannel whose bias-driven evolution from a continuous resonant network to discretized islands affects the current response. These results suggest that Mo-doped GaSe is a promising candidate for spin-filtering and related spintronic applications.