▎ 摘　　要

Graphene based two-dimensional layered materials are attracting wide attention both experimentally and theoretically and show many superior properties that individual layers may not hold. In this work, we study theoretically the electronic properties of the graphene/WSe2 van der Waals heterobilayer using the first-principle calculations. Our results demonstrate that the intrinsic electronic properties of graphene and WSe2 monolayer are quite well preserved due to the weak van der Waals interactions. We find that the graphene/WSe2 heterobilayer forms a p-type Schottky contact with the Schottky barrier height of 0.60 eV and shows a good thermoelectric material with high Seebeck coefficient at room temperature. Moreover, the p-type Schottky contact of the graphene/WSe2 heterobilayer can be tailored by inserting WSe2 monolayers to form graphene/WSe2/WSe2 and WSe2/graphene/WSe2 heterotrilayers or by applying electric field perpendicular to the heterobilayer. The p-type Schottky barrier decreases with the insertion of the WSe2 layers, whereas it can be transformed to the n-type one when the negative electric field of -1.5 V/nm is applied. The results reveal the physical nature of the van der Waals heterostructures based on graphene and other two-dimensional transition metal dichalcogenides, which are helpful in providing a route to design graphene-based high-performance optoelectronic nanodevices, such as Schottky diodes and interlayer tunneling field-effect transistors.