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MXene-based heterostructures have received considerable interest owing totheir unique properties. Herein, we examine various heterostructures of aprototypical MXene and graphene using density functional theory. We find thatthe adhesion energy, charge transfer, and band structure of theseheterostructures are sensitive not only to the surface functional group, butalso to the stacking order. Difference in work function dictates the directionand amount of electron transfer across the interface, which causes a shift inthe Dirac point of the graphene bands in the heterostructures of monolayergraphene and monolayer MXene. In the heterostructures of bilayer graphene andmonolayer MXene, the interface breaks the symmetry of the bilayer graphene; inthe case of the AB-stacking bilayer, the electron transfer leads to aninterfacial electric field that opens up a gap in the graphene bands at the Kpoint. This internal polarization strengthens both the interfacial adhesionsand the cohesion between the two graphene layers. The MXene-graphene-MXene andgraphene-MXene-graphene sandwich structures behave as two mirror-symmetricMXene-graphene interfaces. Our first principles studies provide a comprehensiveunderstanding for the interaction between a typical MXene and graphene.

Interfacial and Electronic Properties of Heterostructures of MXene and Graphene