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

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

doi:10.1039/c8nr00513c

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

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

Computational Chemistry and Nanomaterial

Research output: Contribution to journal › Article › peer-review

101 Scopus citations

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, 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. The new MXenes further extend the range of properties accessible in this family of two-dimensional nanomaterials.

Original language	English
Pages (from-to)	11962-11968
Number of pages	7
Journal	Nanoscale
Volume	10
Issue number	25
DOIs	https://doi.org/10.1039/c8nr00513c
State	Published - Jul 7 2018

Funding

†This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). ‡Electronic supplementary information (ESI) available. See DOI: 10.1039/ C8NR00513C

Funders	Funder number
DOE Office of Science
Office of Basic Energy Sciences
U.S. Department of Energy
Office of Science

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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, 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. The new MXenes further extend the range of properties accessible in this family of two-dimensional nanomaterials.",

author = "Weiwei Sun and Yu Xie and Kent, {Paul R.C.}",

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T1 - Double transition metal MXenes with wide band gaps and novel magnetic properties

AU - Sun, Weiwei

AU - Xie, Yu

AU - Kent, Paul R.C.

PY - 2018/7/7

Y1 - 2018/7/7

N2 - 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. The new MXenes further extend the range of properties accessible in this family of two-dimensional nanomaterials.

AB - 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. The new MXenes further extend the range of properties accessible in this family of two-dimensional nanomaterials.

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

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