Electronic and structural properties of novel monolayer molybdenum disulfide and boron phosphide heterostructures

Abstract

Abstract 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.