Motivated by the successful exfoliation of two-dimensional F-diamane-like C4F2 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 C4F2 heterostructure. The graphene/C4F2 vdW heterostructure is structurally stable at room temperature. In the ground state, the graphene/C4F2 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/C4F2 heterostructure tends to decrease in the band gap of the semiconducting C4F2 layer, suggesting that such a heterostructure may have strong optical absorption. Furthermore, the electronic properties and contact types of the graphene/C4F2 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/C4F2 heterostructure as a tunable hybrid material with strong potential in electronic applications.
All Science Journal Classification (ASJC) codes
- 化學 (全部)
- 化學工程 (全部)