Tunable arsenene band gap in arsenene/graphene heterostructures

Using density functional theory calculations with van der Waals (vdW) corrections, we investigate how the interlayer orientation affects the electronic properties of arsenene/graphene heterostructures. We show that the vertical vdW interaction has a greater impact on the buckled structure of arsenene than the planar structure of graphene. It is demonstrated that the orientation of the heterostructures can induce a different band gap in arsenene, while not significantly altering the binding energy. The physical origin of this tunable band gap arises from different degrees of electron transfer between graphene and arsenene with different orientations, leading to a change in the structural parameters of arsenene and hence the band structure.