Graphene/WSeTe van der Waals heterostructure: Controllable electronic properties and Schottky barrier via interlayer coupling and electric field

The formation of the graphene-based van der Waals (vdW) heterostructures has shown great potential for designing novel electronic and optoelectronic nanodevices. Here, we construct the Graphene/WSeTe heterostructure and investigate its structural, electronic, optical and transport properties through first-principles calculations. We find that the electronic properties of both graphene and Janus WSeTe are well preserved in Graphene/WSeTe heterostructure because of the weak vdW interactions. The optical absorption of the Graphene/WSeTe heterostructure is enhanced in both regions of the visible and UV lights in comparison with that of the graphene and Janus WSeTe monolayers. The absorption coefficient of the Graphene/WSeTe heterostructure for the visible light can reach 5 × 10⁴ cm^-1, which is as twice as that of Janus WSeTe monolayer. Whereas, for the UV light, the absorption coefficient of such heterostructure can reach up to 10⁵ cm^-1. Moreover, the Graphene/WSeTe heterostructure tends to own a high carrier mobility for both electrons and holes as compared with single-layered Graphene. Especially, a band gap of about 10 meV at the Dirac cone of graphene in such heterostructures can be opened. Depending on the stacking configurations, the Graphene/WSeTe heterostructure can form the p-type Ohmic contact or p-type Schottky contact with a small Schottky barrier of 0.35 eV. Furthermore, our results demonstrate that the electric fields and vertical strains can be effectively used to tune both the contact types and the Schottky barrier height of Graphene/WSeTe heterostructure from the p-type Schottky contact to n-type one or to p-type Ohmic contact. Our results could provide a significant guidance for understanding the physical properties of the Graphene/WSeTe heterostructure towards nanoelectronic and optoelectronic devices.