Adjusting the electronic properties and contact types of graphene/F-diamane-like C 4 F 2 van der Waals heterostructure: a first principles study.

Motivated by the successful exfoliation of two-dimensional F-diamane-like C 4 F 2 monolayer and the superior properties of graphene-based vdW heterostructures, in this work, we perform a first principles study to investigate the atomic structure, electronic properties and contact types of the graphene/F-diamane-like C 4 F 2 heterostructure. The graphene/C 4 F 2 vdW heterostructure is structurally stable at room temperature. In the ground state, the graphene/C 4 F 2 heterostructure forms n-type Schottky contact with a Schottky barrier height of 0.46/1.03 eV given by PBE/HSE06. The formation of the graphene/C 4 F 2 heterostructure tends to decrease in the band gap of the semiconducting C 4 F 2 layer, suggesting that such a heterostructure may have strong optical absorption. Furthermore, the electronic properties and contact types of the graphene/C 4 F 2 heterostructure can be adjusted by applying an external electric field, which leads to the change in the Schottky barrier height and the transformation from Schottky to ohmic contact. Our findings reveal the potential of the graphene/C 4 F 2 heterostructure as a tunable hybrid material with strong potential in electronic applications.