Induced valley and spin splitting in monolayer MoS2 by interfacial magnetic proximity of half-Heusler LiBeN substrate

Abstract The prominent valley splitting of the monolayer MoS2 through coupling with a nonmagnetic and semiconducting substrate LiBeN(111) with half-Heusler structure is reported on the basis of the First-principles calculation. Despite the nonmagnetism of the bulk phase, the interfacial atoms of the (111) plane of LiBeN show approximately 0.2 μ B moment due to unsaturated bonds. The magnetic proximity effect has induced minimal magnetism of the monolayer MoS2 at the interface, which relies on the equilibrium distance between the two materials. Based on the Bader charge analysis, covalent bonds form at the interface of the MoS2/LiBeN(111) heterostructure. The electronic band of the monolayer MoS2 has achieved a high valley splitting of 64.26 meV, which is equal to a Zeeman field of 58.73 T with spin splitting of 170.02 meV at the K valley and 39.79 meV at the K′ valley, implying its potential application in valleytronics.