Double transition metal MXenes with wide band gaps and novel magnetic properties

Sun, Weiwei; Xie, Yu; Kent, Paul R.  C.

doi:10.1039/C8NR00513C

Title: Double transition metal MXenes with wide band gaps and novel magnetic properties

Journal Article · Mon Jun 11 00:00:00 EDT 2018 · Nanoscale

DOI:https://doi.org/10.1039/C8NR00513C· OSTI ID:1462881

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computational Sciences and Engineering Division

Novel wide band gaps and magnetism in ordered titanium–vanadium, titanium–chromium, and titanium–manganese carbide and nitride based MXenes are predicted using density functional theory. Based on the recent synthesis of Ti centred double transition metal MXenes, we study MXenes with a central Ti layer and different surface early 3d metals, and various terminations, TiM₂X₂T (M = V, Cr, Mn; X = C, N; T = H, F, O, OH). While previously studied MXenes are strongly metallic, we predict surface metal and termination dependent metal–insulator transitions in the Cr–N and Mn–N series. A uniquely wide band gap over 1 eV is predicted for TiMn₂N₂F₂ using the HSE06 density functional while the unterminated TiMn₂N₂ remains metallic. The entire TiCr₂C₂T series is predicted to be semiconducting. Distinct from the more common Ti–C MXenes, not all combinations of metals and terminations are predicted to be stable. Within the examined sets of materials, anti-ferromagnetic orders are generally most favorable. In conclusion, the new MXenes further extend the range of properties accessible in this family of two-dimensional nanomaterials.

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

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

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

OSTI ID:: 1462881

Alternate ID(s):: OSTI ID: 1454334

Journal Information:: Nanoscale, Vol. 10, Issue 25; ISSN 2040-3364

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 55 works

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