Interfacial and electronic properties of heterostructures of MXene and graphene

Li, Rui; Sun, Weiwei; Zhan, Cheng; Kent, Paul R. C.; Jiang, De-en

doi:10.1103/PhysRevB.99.085429

Interfacial and electronic properties of heterostructures of MXene and graphene

Journal Article · Wed Feb 20 04:00:00 EST 2019 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.99.085429· OSTI ID:1495950

Li, Rui ^[1]; ^[2]; Zhan, Cheng ^[3]; ^[2]; Jiang, De-en ^[4]

Liaocheng University, Shandong (China); Univ. of California, Riverside, CA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of California, Riverside, CA (United States)

MXene-based heterostructures have received considerable interest owing to their unique properties. In this paper, we examine various heterostructures of the prototypical MXene Ti₃C₂T₂ (T=O, OH, F; terminal groups) 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. Due to its greatest difference in work function with graphene, Ti₃C₂(OH)₂ has the strongest interaction with graphene, followed by Ti₃C₂O₂ and then Ti₃C₂F₂. Electron transfers from Ti₃C₂(OH)₂ to graphene but from graphene to Ti₃C₂O₂ and Ti₃C₂F₂, 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 adhesion 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. In conclusion, our first-principles studies provide a comprehensive understanding for the interaction between a typical MXene and graphene.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1495950

Alternate ID(s):: OSTI ID: 1495242

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 8 Vol. 99; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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