Transition Metal Atom Absorbed On MoS₂/h-BN Heterostructure:First Principle Calculations

Based on density functional theory calculation method,in this paper,the stable geometries,electrical properties and magnetic properties of MoS₂/h-BN heterostructure adsorption and interlayer inserted above the transition-metal（TM）（V,Cr,Mn,Fe,Co and Ni）atoms are studied.The results are proposed to be significant for the design of spintronic and optoelectronic devices based on MoS₂/h-BN heterostructure.The main research contents include:1.According to the structural symmetry of the MoS₂/h-BN heterojunction,there are five suitable adsorption sites.By comparing the adsorption energy,we find that the adsorbed TM atoms prefer to stay at the top of Mo atoms.Further study on the electronic structure of transition metal atoms adsorbed on the surface of MoS₂/h-BN heterostructure revealed:when the Cr atom adsorbed on the MoS₂/h-BN heterojunction system,the heterojunction system changes from semiconductor to the metal nature,the Co atom adsorption system becomes a semi-metal characteristic;While the V,Mn,Fe absorbed systems are still semiconductor with 100%spin polarization at the HOMO level,it can be a potential material for spintronic devices;For Ni atom adsorption system,it bandgap have a tiny change with it does not exhibit spin polarization.In addition,all the six adsorption systems exhibit a local magnetic moment with the absorbed of TM atoms and the magnetic moment of all the six TM atoms absorbed on MoS₂/h-BN heterostructure systems is decreased compared with that of its free-standing states.2.Graphene-like two-dimensional materials are prone to intercalation of heterogeneous atoms due to their large interlayer spacing and weak van der Waals interlayer interactions.We investigated the structure,electronic properties and magnetic properties of six different TM atoms（V,Cr,Mn,Fe,Co and Ni）intercalated between MoS₂/h-BN heterojunctions.It is found that the magnetic moments of the six transition metal atoms are reduced relative to their intrinsic magnetic moments after TM atom insertion into the heterojunction layer and the magnetic moments of the Ni atoms are disappeared completely.According to the Bader charge analysis,the change of the magnetic moment is due to charge exchange between the 4s and 3d states of a TM atom.When the transition metal atoms are inserted into the interlayer of the MoS2/h-BN heterojunction,the modulation behavior of the electrical properties is obvious:the V and Cr atom doping systems exhibit a metallic state,while the other four TM atoms intercalated system are still exhibits semiconductivity,with a spin polarization of 100%in its highest occupied state,which can be used as a potential spintronic material.