Interfacial charge transfer and interaction in the MXene/TiO2 heterostructures

Xu, Lihua; Wu, Tao; Kent, Paul R.C.; Jiang, Deen

doi:10.1103/physrevmaterials.5.054007

Interfacial charge transfer and interaction in the MXene/TiO₂ heterostructures

Journal Article · Thu May 27 00:00:00 EDT 2021 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.5.054007· OSTI ID:1817576

Xu, Lihua ^[1]; Wu, Tao ^[1]; ^[2]; ^[1]

Univ. of California, Riverside, CA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Hybrid materials of MXenes [two-dimensional (2D) carbides and nitrides] and transition-metal oxides have shown great promise in electrical energy storage (EES) and 2D heterostructures have been proposed as the next-generation electrode materials to expand the limits of current technology. Here we use first principles density functional theory to investigate the interfacial structure, energetics, and electronic properties of the heterostructures of MXenes (Ti_n+1C_nT₂; T = terminal groups) and anatase TiO₂. We find that the greatest work-function differences are between OH-terminated MXene (1.6 eV) and anatase TiO₂(101) (6.4 eV), resulting in the largest interfacial electron transfer (~0.9e/nm² across the interface) from MXene to the TiO₂ layer. This interface also has the strongest adhesion and is further strengthened by hydrogen bond formation. For O–, F–, or mixed O–/F– terminated Ti_n+1C_n MXenes, electron transfer is minimal and interfacial adhesion is weak for their heterostructures with TiO₂. The strong dependence of the interfacial properties of the MXene/TiO₂ heterostructures on the surface chemistry of the MXenes will be useful to tune the heterostructures for EES applications.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

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

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1817576

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 5 Vol. 5; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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