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This content will become publicly available on June 11, 2019

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

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, TiM 2X 2T (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 TiMn 2N 2F 2 using the HSE06 density functional while the unterminated TiMn 2N 2 remains metallic. The entire TiCr 2C 2T 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.
ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS)
  2. 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
Publication Date:
Grant/Contract Number:
AC05-00OR22725; AC02-05CH11231
Accepted Manuscript
Journal Name:
Additional Journal Information:
Journal Volume: 10; Journal Issue: 25; Journal ID: ISSN 2040-3364
Royal Society of Chemistry
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1454334