Tuneable Schottky contact of MoSi2N4/TaS2 van der Waals heterostructure

Abstract

The two-dimensional MoSi2N4 monolayer is an emerging semiconductor material that offers considerable promise due to its ultra-thin profile, tuneable mechanical properties, excellent optoelectronic properties and exceptional environmental stability. The van der Waals (vdW) heterostructure formed by stacking such two-dimensional monolayers has demonstrated superior performance across various domains. In this study, a vdW heterostructure combining the two-dimensional MoSi2N4 and TaS2 monolayers is examined using first-principles density functional theory. In its ground state, this van der Waals heterostructure establishes an ohmic contact with an exceptionally low potential barrier height. By modulating the vdW heterostructure with an applied electric field of -0.1 V/Å and under vertical stress, we discovered that MoSi2N4 and TaS2 can transition from an ohmic contact to a p-type Schottky with an ultra-low Schottky barrier height (SBH). Our observations may give valuable insights for designing reconfigurable, tuneable Schottky nano-devices with enhanced electronic and optical properties based on MoSi2N4/TaS2.