Ab initio investigation of physical properties of the graphene/As-F hetero-bilayer

In this paper, the physical properties of the graphene/As-F hetero-bilayer are investigated using first-principle calculations on the basis of density functional theory. It is found that the Dirac-cone properties of both graphene and As-F nanosheets are well preserved in this system, and that the two Dirac cones are symmetric about the Fermi level and their positions can be effectively tuned by the strained biaxial stretching. These findings are useful for the design and fabrication of novel nano-electronic devices formed by graphene-based hetero-bilayers. Improved optical properties are also observed in this system, displaying its potential photocatalytic and photovoltaic applications. •Fermi-level Dirac cone properties of graphene and isolated As-F monolayer near the K point are well preserved in this hetero-bilayer.•Dirac cones can be effectively tuned by applying the biaxial strain.•Graphene/As-F vdWH displays enhanced and extended optical absorption compared to simplex graphene and As-F monolayer. [Display omitted]