LAUSR

Abstract The construction of van der Waals(vdW) heterostructures can not only enhance the properties of two-dimensional(2D) materials but also greatly expand their applications. In our works, bilayer/trilayer Blue Phosphorene/MoX2 (X=S, Se) vdW heterostructures with six different configurations were constructed. Through First-principles calculations, the mechanical stability and thermodynamic stability of all heterostructures are greatly improved compared with monolayers. In addition, the band structure and charge transfer of the heterostructures can also show the effect of the number of layers on electronic properties. When the external electric field or vertical strain was applied to the bilayer/trilayer heterostructures, the electronic properties of the structures can be well-modulated. Such good controllable properties inspired us to apply the heterostructures in electronic devices and piezoelectric devices. Finally, the optical properties and band alignments of the bilayer/trilayer heterostructures were improved, especially the change in the number of layers provides more possibilities. In addition, the excellent ability of heterostructures to accelerate the separation of photo-generated electron-hole pairs and the controllable values of power conversion efficiency (PCE) indicate that they have great potential for application in the field of photocatalysis and photovoltaics.