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. In conclusion, the new MXenes further extend the range of properties accessible in this family of two-dimensional nanomaterials.
- Authors:
-
- 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
- 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)
- OSTI Identifier:
- 1462881
- Alternate Identifier(s):
- OSTI ID: 1454334
- Grant/Contract Number:
- AC05-00OR22725; AC02-05CH11231
- Resource Type:
- Journal Article: 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. https://doi.org/10.1039/C8NR00513C
Sun, Weiwei, Xie, Yu, and Kent, Paul R. C. 2018.
"Double transition metal MXenes with wide band gaps and novel magnetic properties". United States. https://doi.org/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},
url = {https://www.osti.gov/biblio/1462881},
journal = {Nanoscale},
issn = {2040-3364},
number = 25,
volume = 10,
place = {United States},
year = {Mon Jun 11 00:00:00 EDT 2018},
month = {Mon Jun 11 00:00:00 EDT 2018}
}
Web of Science
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