Stacking order effects on the electronic and optical properties of GaS/XMoY (X/Y = S, Se, Te) Van der Waals heterostructures: a first-principles study

Abstract

Abstract Two-dimensional (2D) heterostructures formed by van der Waals (vdW) interactions have attracted considerable attention in the fields of electronics and optoelectronics. The stacking order is not only an important method for regulating interlayer interactions, but also an intrinsic property specific to 2D vdW heterostructures. Herein, the GaS/XMoY (X/Y = S, Se, Te) vdW heterostructures are proposed by first-principles calculations. The effects of stacking order (namely, GaS/SMoSe, GaS/SeMoS, GaS/SeMoTe and GaS/TeMoSe) on the electronic properties, light absorption, and photocatalysis of the heterostructures are discussed in detail. We identify stacking order as a dominant pathway for interlayer interactions, and surmise that stacking order effectively regulates dipole moment, mechanical flexibility, carrier mobility, optical absorption coefficient, and photocatalytic water-splitting of GaS/XMoY heterostructures. The in-plane biaxial strain can make the energy gap of each stacking order reach a maximum value, and their photocatalytic performance can also be improved to different degrees. This work analyzes the modulation effect of stacking order on the material properties of GaS/XMoY heterostructures, which provides theoretical clues for the design of efficient and stable optoelectronic devices and photocatalytic water-splitting.