skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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. 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)
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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 55 works
Citation information provided by
Web of Science

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

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996


Rational Design of Two-Dimensional Metallic and Semiconducting Spintronic Materials Based on Ordered Double-Transition-Metal MXenes
journal, January 2017


Investigations on V 2 C and V 2 CX 2 (X = F, OH) Monolayer as a Promising Anode Material for Li Ion Batteries from First-Principles Calculations
journal, October 2014


VO 2 : A Novel View from Band Theory
journal, June 2011


Projector augmented-wave method
journal, December 1994


Hybrid functionals based on a screened Coulomb potential
journal, May 2003


Screened hybrid density functionals applied to solids
journal, April 2006


Two-Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2
journal, August 2011


Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes)
journal, August 2015


Tunable Magnetism and Transport Properties in Nitride MXenes
journal, June 2017


High temperature spin-polarized semiconductivity with zero magnetization in two-dimensional Janus MXenes
journal, January 2016


Ab initio molecular dynamics for open-shell transition metals
journal, November 1993


A new 2D monolayer BiXene, M 2 C (M = Mo, Tc, Os)
journal, January 2016


Salt-Templated Synthesis of 2D Metallic MoN and Other Nitrides
journal, February 2017


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


First principles phonon calculations in materials science
journal, November 2015


Role of Surface Structure on Li-Ion Energy Storage Capacity of Two-Dimensional Transition-Metal Carbides
journal, April 2014


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Tunable electronic and magnetic properties of Cr 2 M′C 2 T 2 (M′ = Ti or V; T = O, OH or F)
journal, November 2016


Structure and energy of point defects in TiC: An ab initio study
journal, April 2015


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998


Two-Dimensional Transition Metal Carbides
journal, January 2012


Synthesis of Two-Dimensional Materials by Selective Extraction
journal, December 2014


2D molybdenum and vanadium nitrides synthesized by ammoniation of 2D transition metal carbides (MXenes)
journal, January 2017


Resolving the Structure of Ti 3 C 2 T x MXenes through Multilevel Structural Modeling of the Atomic Pair Distribution Function
journal, December 2015


Multidimensional materials and device architectures for future hybrid energy storage
journal, September 2016


High-precision sampling for Brillouin-zone integration in metals
journal, August 1989


Unusual Dirac half-metallicity with intrinsic ferromagnetism in vanadium trihalide monolayers
journal, January 2016


2D metal carbides and nitrides (MXenes) for energy storage
journal, January 2017


High-Throughput Survey of Ordering Configurations in MXene Alloys Across Compositions and Temperatures
journal, March 2017


MXene-based materials for electrochemical energy storage
journal, January 2018


Robust intrinsic ferromagnetism and half semiconductivity in stable two-dimensional single-layer chromium trihalides
journal, January 2015


Monolayer MXenes: promising half-metals and spin gapless semiconductors
journal, January 2016


Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction
journal, April 2020


Works referencing / citing this record:

Distinguishing electronic contributions of surface and sub-surface transition metal atoms in Ti-based MXenes
journal, February 2020


An ideal metal contact with monolayer Ti 2 CO 2
journal, September 2019


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