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Triphosphides, with a chemical formula of XP$_3$ (X is a group IIIA, IVA, orVA element), have recently attracted much attention due to their greatpotential in several applications. Here, using density functional theorycalculations, we describe for the first time the structural and electronicproperties of the bulk bismuth triphosphide (BiP$_3$). Phonon spectra andmolecular dynamics simulations confirm that the 3D crystal of BiP$_3$ is ametal thermodynamically stable with no bandgap. Unlike the bulk, the mono-,bi-, tri-, and tetra-layers of BiP$_3$ are semiconductors with a bandgapranging from 1.4 to 0.06 eV. However, stackings with more than five layersexhibit metallic behavior equal to the bulk. The results show that quantumconfinement is a powerful tool for tuning the electronic properties of BiP$_3$triphosphide, making it suitable for technological applications. Building onthis, the electronic properties of van der Waals heterostructure constructed bygraphene (G) and the BiP$_3$ monolayer (m-BiP$_3$) were investigated. Ourresults show that the Dirac cone in graphene remains intact in thisheterostructure. At the equilibrium interlayer distance, the G/m-BiP$_3$ formsan n-type contact with a Schottky barrier height of 0.5 eV. It is worth notingthat the SHB in the G/m-BiP$_3$ heterostructure can be adjusted by changing theinterlayer distance or applying a transverse electric field. Thus, we show thatfew-layers BiP$_3$ is an interesting material for realizing nanoelectronic andoptoelectronic devices and is an excellent option for designing Schottkynanoelectronic devices.

Unveiling the electronic properties of BiP$_3$ triphosphide from bulk to graphene-based heterostructure by first-principles calculations