Tailoring of band alignments and magnetic properties in two-dimensional CrBr3/MoS2 van der Waals heterobilayer

Two-dimensional (2D) ferromagnetic (FM) semiconducting ver der Waals (vdW) heterostructures with switchable band alignments and applicable magnetism such as high Curie temperature (TC) and tunable magnetoanisotropy energy (MAE) are highly attractive and desirable for devising high-performance spintronic/optoelectronic multifunctional nanoscale devices, however, till now they are rarely reported. Herein, we systematically investigate the effects of applied electric field and vertical compressive strain on the band alignments, TC and MAE of CrBr3/MoS2 vdW heterobilayer via first-principles calculations. Our results indicate that tuning the electric field strength not only effectively boosts TC and switches magnetic easy-axis of the heterobilayer, but conveniently realizes a semiconducting vdW heterostructure with tunable band alignments and band gap width. Moreover, increased vertical compressive strain also achieves a significant promotion of TC, under 5.69 GPa, the maximum TC 94.7 K (over twice of monolayer CrBr3) is yielded; in addition, the staggered type-II band alignment and perpendicular magneto-anisotropy are preserved, independent of vertical strain strength. Our work suggests that the CrBr3/MoS2 heterobilayer may be a promising candidate for spintronic/optoelectronic multifunctional nanodevices.