Electronic Properties Of The Blue Phosphorus-MoS₂ Heterostructure:A First-principles Investigation

Since graphene was successfully prepared by experiment in 2004,researchers have found intermittently dozens of two-dimensional materials with different properties.Up to now,many two-dimensional materials have been discovered,such as Graphene,Phosphorene,Silicene,and transition metal dichalcogenides?TMDCs?et al.Among them,some two-dimensional materials have been successfully separated in experiment,such as black Phosphorus,blue Phosphorus,Boron Nitride,Molybdenum disulfide and so on.Because the mechanical,electrical and magnetic properties of two-dimensional materials have broad application prospects in many fields,such as nanoelectronic devices and electronics,researchers have aroused great interest in the development of two-dimensional materials.The properties of these materials have their own advantages and disadvantages.When different two-dimensional materials are stacked together by van der Waals interactions,a van der Waals?vdW?heterostructure is formed.The new characteristics of this stacked structure provide new research directions for two-dimensional materials.Blue Phosphorus nanosheets and single-layer Molybdenum disulfide materials have been successfully prepared experimentally,which have similar lattice constants and planes belong to hexagonal lattices.This paper studies the properties of blue Phosphorus/Molybdenumdisulfide?BlueP/MoS₂?heterostructuresusing first-principles density functional theory.The research contents and conclusions are as follows:?1?By using the first-principles calculations and based on the density functional theory?DFT?,we calculated the lattice mismatch rate of blue Phosphorus and Molybdenum disulfide?2.7%?,constructed six kinds of stacking structures and calculated that their energy and binding energy are negative,which means that the structure can exist in a stable state.Among these structures,the most stable structure is the AA stack,which is an indirect bandgap semiconductor with a band gap of Eg=1.03 eV.Then we analyzed the projected energy band diagram and found that the valence band maximum?VBM?of the van der Waals heterostructure is mainly composed of the d orbital of the Mo atom,and the p_z orbital state of the P atom contributes little.And its conduction band minimum?CBM?is mainly composed of the d orbital of Mo atoms.?2?Based on the previous work,several different transition metal atoms?TMs??Sc,Ti,V,Cr,Mn,Fe,Co?are adsorbed in the interlayer of the vdW heterostructure.The adsorption energy of all vdW heterostructures is negative,indicating that the adsorption structure is relatively stable.The system is magnetic,and the magnetic moment of the vdW heterostructure is the largest when adsorbing V atom?4.73?_B?.When the vdW heterostructure adsorbs transition metal atoms?TMs?,it can be transitioned from semiconductor to spin-polarized metals.Moreover,the spin-up and spin-down states are spin-split on different k-point,and the spin separated spatially behavior can also be observed.Our results suggest that the blue-Phosphorus-MoS₂vdW heterostructure with TM atom adsorption would be a candidate material for application in nanoelectronic and spinstronics devices in future.