Electronic and magnetic properties of the transition-metal absorbed blue-phosphorus/MoS2 heterostructure: A first-principles investigation

Based on the first principle of calculation, we constructed an ideal van der Waals (vdW) heterostructures by placing BlueP above MoS2 monolayer. We have determined the most stability structure and calculated its electronic properties. Importantly, we studied the effects of the 3d transition metal (TM) atoms, such as Sc, Ti, V, Cr, Mn, adsorbed in the interlayer of BlueP/MoS2 vdW heterostructure, and our calculated band structures show that when the heterostructure adsorbs TM atoms, it can be transitioned from semiconductor to spin-polarized metals. Moreover, the spin-up and spin-down states are spin-split on different k-points, and the spin separated spatially behavior can also be observed. Our results suggest that the BlueP/MoS2 vdW heterostructure with TM atom adsorption would be a candidate material for application in nanoelectronics and spintronics devices in future.