Controllable Schottky barrier in GaSe/graphene heterostructure: The role of interface dipole

The discoveries of graphene and other related two-dimensional crystals have recently led to a new technology: van der Waals (vdW) heterostructures based on these atomically thin materials. Such a paradigm has been proved promising for a wide range of applications from nanoelectronics to optoelectronics and spintronics. Here, using first-principles calculations, we investigate the electronic structure and interface characteristics of a newly synthesized GaSe/graphene (GaSe/g) vdW heterostructure. We show that the intrinsic electronic properties of GaSe and graphene are both well preserved in the heterostructure, with a Schottky barrier formed at the GaSe/g interface. More interestingly, the band alignment between graphene and GaSe can be effectively modulated by tuning the interfacial distance or applying an external electric filed. This makes the Schottky barrier height (SBH) controllable, which is highly desirable in the electronic and optoelectronic devices based on vdW heterostructures. In particular, the tunability of the interface dipole and potential step is further uncovered to be the underlying mechanism that ensures this controllable tuning of SBH.