Tunable Schottky barrier in Janus-XGa2 Y/Graphene (X/Y = S, Se, Te; X ≠ Y) van der Waals heterostructures

Abstract

Abstract Two-dimensional (2D) Janus materials have attracted significant attention due to their asymmetrical structures and unique electronic properties. In this work, by using the first-principles calculation based on density functional theory, we systematically investigate the electronic properties of 6 types of Janus-XGa2 Y/Graphene van der Waals heterostructures (vdWHs). The results show that the Janus-XGa2 Y/Graphene vdWHs are connected by weak interlayer vdW forces and can form n-type Schottky contact, p-type Schottky contact or Ohmic contact when the spin–orbit coupling (SOC) is not considered. However, when considering SOC, only the SeGa2S/G and G/SeGa2S vdWHs show n-type Schottky contact, and other vdWHs show Ohmic contacts. In addition, the Schottky barriers and contact types of SeGa2S/Graphene and Graphene/SeGa2S vdWHs can be effectively modulated by interlayer distance and biaxial strain. They can be transformed from intrinsic n-type Schottky contact to p-type Schottky contact when the interlayer distances are smaller than 2.65 Å and 2.90 Å, respectively. They can also be transformed to Ohmic contact by applying external biaxial strain. Our work can provide useful guidelines for designing Schottky nanodiodes, field effect transistors or other low-resistance nanodevices based on the 2D vdWHs.