Abstract
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.
Highlights
Two-dimensional (2D) monolayer materials have been attracting a lot of attentions owing to their fascinating electronic properties and their potential applications in nanoelectronics devices
Where EBlueP TM MoS2 is the total energy of the blue phosphorene (BlueP)/TM/MoS2 van der Waals (vdW) heterostructures, EBlueP MoS2, and ETM are the total energy of the BlueP/MoS2 vdW heterostructures and the energy of the isolated transition metal atom, respectively
The results indicate that the pure spin current could be realized in practice scitation.org/journal/adv for the spintronic nanodevice based on the 3d TM atoms doped BlueP/MoS2 vdW heterostructure
Summary
Two-dimensional (2D) monolayer materials have been attracting a lot of attentions owing to their fascinating electronic properties and their potential applications in nanoelectronics devices. Wang et al demonstrated that Sc, Ti, Cr, and Mn doping help to improve the adsorption abilities of monolayer MoS2.47 Ding et al.[48] figure out that transition metal (TM) atoms doping in the gap of InSe/BP heterostructure can induce magnetic moments due to the existence of non-bonding 3d electrons. This result shows that the electronic and magnetic properties of heterostructure can be modified effectively by the TM atoms. There are some van der Waals heterostructures, such as BN/Graphene,[49] Silicene/BN,[50] GaSn/Graphene,[51] and so on, formed with materials are compatible with CMOS technology perfectly These 2D vdW heterostructures did not exhibit interesting electronic and magnetic properties, limiting their applications in nanoelectronics and spintronics. The 3d TM atoms (Sc, Ti, V, Cr, Mn) was inserted into the most stable stacked BlueP/MoS2 vdW heterostructure, and the electronic structures and magnetic properties were detailed investigated using first-principles methods
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