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Using first-principles calculations, we investigate an atomic impurity at the interface of a van der Waals heterostructure (vdW heterostructure) consisting of a zigzag graphene nanoribbon (ZGNR) and a hexagonal boron nitride (h-BN) sheet. To find effects of atomic intercalation on geometrical and electronic properties of the ZGNR on the h-BN sheet, various types of impurity atoms are considered. The embedded atoms are initially placed at the edge or the middle of the ZGNR located on the h-BN sheet. Our results demonstrate that most of the impurity atoms are more stable at the edge than at the middle in all cases we consider. Especially, a nickel atom has the smallest energy difference (~0.15 eV) between the two embedding positions, which means that the Ni atom is relatively easy to intercalate in the structure. Finally, we discuss magnetic properties for the vdW heterostructure with an intercalated atom.

Effects of intercalated atoms on electronic structure of graphene nanoribbon/hexagonal boron nitride stacked layer