Electronic and interfacial properties of graphene/HfS2 van der Waals heterostructure

Abstract Using density functional theory calculations and the addition of van der Waals correction, the graphene/HfS 2 heterojunction is constructed, and its electronic properties are examined thoroughly. This interface is determined as n -type ohmic, and the impacts of different amounts of interlayer distance and strain on the contact are shown using Schottky barrier height and electron injection efficiency. Dipole moment and work function of the interface are also altered when subjected to change in these two categories. The effects of an applied electric field on transforming the ohmic contact to Schottky is also investigated. The conclusions given can assist in the design and modeling of HfS 2 based devices in the future.