Large Perpendicular Magnetic Anisotropy in Ta/CoFeB/MgO on Full-Coverage Monolayer MoS₂ and First-Principles Study of Its Electronic Structure

A perpendicularly magnetized spin injector with a high Curie temperature is a prerequisite for developing spin optoelectronic devices on two-dimensional (2D) materials working at room temperature (RT) with zero applied magnetic field. Here, we report the growth of Ta/CoFeB/MgO structures with large perpendicular magnetic anisotropy (PMA) on full-coverage monolayer (ML) molybdenum disulfide (MoS2). A large perpendicular interface anisotropy energy of 0.975 mJ/m2 has been obtained at the CoFeB/MgO interface, comparable to that observed in magnetic tunnel junction systems. It is found that the insertion of MgO between the ferromagnetic (FM) metal and the 2D material can effectively prevent the diffusion of the FM atoms into the 2D material. Moreover, the MoS2 ML favors a MgO(001) texture and plays a critical role in establishing the large PMA. First-principles calculations on a similar Fe/MgO/MoS2 structure reveal that the MgO thickness can modify the MoS2 band structure, from a direct band gap with 3ML-MgO to an indirect band gap with 7 ML-MgO. The proximity effect induced by Fe results in splitting of 10 meV in the valence band at the Γ point for the 3ML-MgO structure, while it is negligible for the 7 ML-MgO structure. These results pave the way to develop RT spin optoelectronic devices based on 2D transition-metal dichalcogenide materials.