Interfacial and Electronic Properties of Heterostructures of MXene and Graphene

Abstract

MXene-based heterostructures have received considerable interest owing to their unique properties. Herein, we examine various heterostructures of a prototypical MXene and graphene using density functional theory. We find that the adhesion energy, charge transfer, and band structure of these heterostructures are sensitive not only to the surface functional group, but also to the stacking order. Difference in work function dictates the direction and amount of electron transfer across the interface, which causes a shift in the Dirac point of the graphene bands in the heterostructures of monolayer graphene and monolayer MXene. In the heterostructures of bilayer graphene and monolayer MXene, the interface breaks the symmetry of the bilayer graphene; in the case of the AB-stacking bilayer, the electron transfer leads to an interfacial electric field that opens up a gap in the graphene bands at the K point. This internal polarization strengthens both the interfacial adhesions and the cohesion between the two graphene layers. The MXene-graphene-MXene and graphene-MXene-graphene sandwich structures behave as two mirror-symmetric MXene-graphene interfaces. Our first principles studies provide a comprehensive understanding for the interaction between a typical MXene and graphene.

arXiv comment17 pages, 7 figures

References in corpus (9)

• Van der Waals heterostructures
• 2D materials and van der Waals heterostructures
• Van der Waals bonding in layered compounds from advanced first-principles calculations
• Van der Waals metal-semiconductor junction: weak Fermi level pinning enables effective tuning of Schottky barrier
• OH terminated two-dimensional transition metal carbides and nitrides (MXenes) as ultralow work function materials
• Electronic properties of graphene-based bilayer systems
• Heterostructures of MXenes and N-doped graphene as highly active bifunctional electrocatalysts
• Microscopic Polarization in Bilayer Graphene
• A Family of Finite-Temperature Electronic Phase Transitions in Graphene Multilayers

Cited by in corpus (2)

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