Comparative study of van der Waals interaction in monolayer MoS2/Blue Phosphorene and monolayer WS2/Blue Phosphorene based heterostructures: first principle investigations

Abstract

In recent years, blue phosphorene (BP) becomes one of the emerging two-dimensional material due to the theoretical prediction of its thermal stability. In this communication, a comparative study of structural, photophysical and electronic properties of monolayer MoS₂/Blue Phosphorene and monolayer WS₂/Blue Phosphorene heterostructures has been done. Calculated Results show the interlayer distance of 3.15 Å and 3.23 Å for monolayer MoS₂/Blue Phosphorene and monolayer WS₂/Blue Phosphorene heterostructures respectively. These results indicate the presence of strong van der Waals coupling in the optimized heterostructures. The electronic behavior of these heterostructures has been studied by computing electronic band structure and density of states. A bandgap of 1.08 eV for a lattice mismatch of 2.4% in case of monolayer MoS₂/Blue Phosphorene heterostructure has been obtained while for the case of monolayer WS₂/Blue Phosphorene heterostructure the calculated bandgap is 1.41 eV for 2.6% lattice mismatch. Photophysical properties show a very high optical absorption coefficient in both the visible and ultraviolet spectrum. Type I and Type II band alignment have been formed for the monolayer MoS₂/Blue Phosphorene and monolayer WS₂/Blue Phosphorene heterostructures respectively. The existence of these fascinating properties suggests their potential utility as photocatalytic materials, and in the area of photovoltaic and optoelectronics.