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

Abstract

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.

Authors:
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:
Research Org.:
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 Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1462881
Alternate Identifier(s):
OSTI ID: 1454334
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Nanoscale
Additional Journal Information:
Journal Volume: 10; Journal Issue: 25; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Sun, Weiwei, Xie, Yu, and Kent, Paul R. C. Double transition metal MXenes with wide band gaps and novel magnetic properties. United States: N. p., 2018. Web. doi:10.1039/C8NR00513C.
Sun, Weiwei, Xie, Yu, & Kent, Paul R. C. Double transition metal MXenes with wide band gaps and novel magnetic properties. United States. doi:10.1039/C8NR00513C.
Sun, Weiwei, Xie, Yu, and Kent, Paul R. C. Mon . "Double transition metal MXenes with wide band gaps and novel magnetic properties". United States. doi:10.1039/C8NR00513C. https://www.osti.gov/servlets/purl/1462881.
@article{osti_1462881,
title = {Double transition metal MXenes with wide band gaps and novel magnetic properties},
author = {Sun, Weiwei and Xie, Yu and Kent, Paul R. C.},
abstractNote = {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.},
doi = {10.1039/C8NR00513C},
journal = {Nanoscale},
number = 25,
volume = 10,
place = {United States},
year = {2018},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 3 works
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Figures / Tables:

Fig. 1 Fig. 1 : The three studied AFM magnetic orders type I (a), II (b), and III (c). The side view and the top view are respectively shown in the upper and lower panels. Atom types are indicated by blue for Ti, black (majority spin) and purple (minority spin) for surfacemore » metals, and brown for either C or N (X), and red for terminations (T).« less

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.