Inspired by the huge surge of interests devoted to the nanoelectronic applications of van der Waals (vdW) heterostructures, we have examined the structural and electronic properties of the heterostructure systems composed of single-layer boron phosphide (BP) and molybdenum disulfide (MoS₂) monolayers using the density functional theory calculations. Various stacking patterns were considered to form favorable hybrid systems consisting of MoS₂ and BP monolayers. In this work, we confirmed the stability of the constructed heterostructures by calculating the binding energies. Our results demonstrated that all the considered patterns of MoS₂/BP heterostructures exhibited semiconducting electronic properties. Small band gaps are created around the Fermi level for all the stacking arrangements, which are lower than the band gaps of bare MoS₂ and BP monolayers. Our designed MoS₂/BP vdW heterostructures may be a prominent candidate for applications in future nanoscale electronic devices.

受范德华（vdW）异质结构的纳米电子应用兴趣激增的启发，我们研究了由单层磷化硼（BP）和二硫化钼（MoS ₂）组成的异质结构体系的结构和电子性质。单层使用密度泛函理论计算。各种堆叠模式被认为形成了由MoS ₂和BP单层组成的有利混合系统。在这项工作中，我们通过计算结合能确认了构造异质结构的稳定性。我们的结果表明，所有考虑的MoS ₂模式/ BP异质结构表现出半导体电子性质。对于所有堆叠排列，在费米能级附近会产生小的带隙，这些带隙比裸MoS ₂和BP单层的带隙要小。我们设计的MoS ₂ / BP vdW异质结构可能是未来纳米级电子设备中应用的重要候选者。