Tuning adlayer-substrate interactions of graphene/h-BN heterostructures on Cu(111)-Ni and Ni(111)-Cu surface alloys.

The evolution of the interface and interaction of h-BN and graphene/h-BN (Gr/h-BN) on Cu(111)-Ni and Ni(111)-Cu surface alloys the Ni/Cu atomic percentage on the alloy surface were comparatively studied by the DFT-D2 method, including the critical long-range van der Waals forces. Our results showed that the interaction strength and interface distance of Gr/h-BN/metal can be distinctly tuned by regulating the chemical composition of the surface alloy at the interface. The initially weak interaction of h-BN/Cu(111)-Ni increased linearly with increasing Ni atomic percentage, and the interface distances decreased from ∼3.