Band engineering of valleytronics WSe₂–MoS₂ heterostructures via stacking form, magnetic moment and thickness

Spin-valley polarization and bandgap regulation are critical in the developing of quantum devices. Here, by employing the density functional theory, we investigate the effects of stacking form, thickness and magnetic moment in the electronic structures of WSe₂–MoS₂ heterostructures. Calculations show that spin-valley polarization maintains in all situations. Increasing thickness of 2H-MoS₂ not only tunes the bandgap but also changes the degeneracy of the conduction band minimums (CBM) at K/K₁ points. Gradual increase of micro magnetic moment tunes the bandgap and raises the valence band maximums (VBM) at Γ point. In addition, the regulation of band gap by the thickness of 2H-MoS₂ and introduced magnetic moment depends on the stacking type. Results suggest that WSe₂–MoS₂ heterostructure supports an ideal platform for valleytronics applications. Our methods also give new ways of optical absorption regulation in spin-valley devices.