Band Gap Modulation And Tunable Of Graphene-Like Heterostructures Based On Blue Phosphorene

Depending on the excellent mechanical,electronic,optical properties and the size advantage,graphene-like two-dimensional materials have paid the widespread attention of researchers in many fields.In addition to graphene,other two-dimensional materials such as blue phosphorene,black phosphorene,transition metal dichalcogenides?TMDs?and silicon carbide?SiC?have completely different and outstanding advantages from three-dimensional bulk materials.Meanwhile,the research of two-dimensional Van der Waals heterostructure is unique among many two-dimensional materials.Because two-dimensional Van der Waals heterostructure is composed of two different kinds of monolayer materials,which are combined by interlayer Van der Waals force,the composition and properties of Van der Waals heterostructure can make up for the shortcomings of the original monolayer materials.Based on the above advantages,it is particularly important to deepen the research of two-dimensional Van der Waals heterostructure.In this paper,the first-principles method based on density functional theory is used to study the subjects.We have studied the atomic structural and electronic properties of BP/SiC and BP/XT₂?X=Mo,W;T=S,Se?heterostructures,and the band gap can be tuned by in-plane biaxial strains to improve their properties and maintain their high carrier mobility in electronic devices.On the one hand,for BP/SiC heterostructure,the interlayer lattice mismatches between BP and SiC has been tuned to maintain the requirement of constructing heterostructures,it is determined that 2.5%of the interlayer lattice mismatches is the optimal stacking configuration.Our results demonstrate that the strain can tune the band gap of BP/SiC heterostructure,and heterostructures exhibit indirect-to-direct band gap transitions when the compressive strains reach to-10%,+10%and+12%.The band gap of BP/SiC heterostructure are 0.765 eV,0.859eV and 0.441 eV,respectively.Moreover,such a large plane-averaged electrostatic potential of BP/SiC heterostructure implies a spontaneous electronhole charge separation is expected across the interface.On the other hand,for BP/XT₂ heterostructures,the strain can effectively tune the band gap of BP/XT₂ heterostructures and maintain their high carrier mobility.and the BP/MoSe₂,BP/WS₂ and BP/WSe₂ vdW heterostructures exhibit indirect-to-direct band gap transitions when the compressive strains reach to the critical values.In addition,the BP/WT₂?T=S,Se?heterostructures are type-II vdW heterostructures and could be technologically applied as photocatalytic materials.And BP/MoS₂ heterostructure undergoes a semiconduction type transition?type-I to type-II?under the external.These results indicating that BP/SiC,BP/XT₂?X=Mo,W;T=S,Se?heterostructure have good candidate for applications in photocatalytic materials,solar battery and photodetector.