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

ABSTRACT: 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 versus 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 ∼3.10 to ∼2.10 Å. For the h-BN/Ni(111)-Cu interface, the strong interaction of the N_topB_fcc/hcp stacking decreased sharply with increasing Cu

SUBMITTER: Huang J 

PROVIDER: S-EPMC8693814 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature