Robust quasi-ohmic contact against angle rotation in noble transition-metal-dichalcogenide/graphene heterobilayers

Abstract

Stacked 2D crystals provide great possibilities to achieve desired functionalities with varying thickness and composition properties. In this work, the electronic properties of heterobilayers of noble transition-metal-dichalcogenide (PdS2, PtS2)/graphene with interlayer rotation angles are systematically investigated by density functional theory calculations. The two layers are combined by weak van der Waals interactions. Each component preserves its band structure in the hybrid system. A charge transference occurs at the interface of the bilayers leading to p-type doping for graphene and n-type doping for PdS2 (PtS2). Schottky barriers ranging from 0 eV to 0.057 eV appear in both heterobilayers with different orientations between the two monolayers. These results suggest that PdS2 (PtS2)/graphene heterobilayers have quasi-ohmic contact against interface angle rotation.