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. 2020 Dec 16;10(72):44430-44436.
doi: 10.1039/d0ra03643a. eCollection 2020 Dec 9.

First-principles study of magnetism in some novel MXene materials

Kan Luo  1   2 , Xian-Hu Zha  3 , Qing Huang  2 , Cheng-Te Lin  4 , Minghui Yang  2 , Shenghu Zhou  1 , Shiyu Du  2
Affiliations

First-principles study of magnetism in some novel MXene materials

Kan Luo et al. RSC Adv. .

Abstract

Magnetic two-dimensional materials have gained considerable attention in recent years due to their special topologies and promising applications in electronic and spintronic devices. As a new family of two-dimensional materials, MXene materials may have unusual magnetic properties. In this work, the structural stabilities and electronic properties of 1H and 1T type pristine M2C (M = Sc, Ti, Fe, Co, Ni, Cu, Zn) MXenes with different magnetic configurations were calculated and compared. The critical temperatures of the magnetic MXenes were evaluated through Monte Carlo simulations using the spin-exchange coupling parameters. The results suggest that the ground-state 1T-Ti2C and 1T-Fe2C, 1H-Co2C MXenes are antiferromagnetic or ferromagnetic materials with high Néel or Curie temperatures. Different from the other pristine M2C MXenes with metallic properties, indirect band gaps were found for the 1T-Ti2C and 1T-Ni2C MXenes, which may be useful for their application in information storage or sensors. The findings are expected to promote the development of novel devices based on MXenes and their magnetic properties.

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Conflict of interest statement

There are no conflicts to declare.

Figures

Fig. 1
Fig. 1. Geometric structures of 1H and 1T M2C MXenes viewed from the top (a, b) and side (c, d). The blue spheres represent metal atoms, while the gray spheres represent C atoms.
Fig. 2
Fig. 2. Top and side views of the three AFM and one FM magnetic configurations along with the spin exchange coupling parameters J0, J1, and J2 for 1T (a, b) and 1H (c, d) M2C MXenes. Black and red represent spin-up and spin-down, respectively.
Fig. 3
Fig. 3. Top and side views of the spin charge density distribution of the AFM3 magnetic configuration 1T-Sc2C (a) and AFM2 magnetic configuration 1T-Ti2C (b).
Fig. 4
Fig. 4. Band structure plots based on SCAN meta-GGA and DFT + U calculations for 1T-Sc2C (a, f), 1T-Ti2C (b, g), 1T-Fe2C (c, h), 1H-Co2C (d, i), and 1T-Ni2C (e, j) MXenes.
Fig. 5
Fig. 5. Relationship between the chemical potential μ and transport coefficient σxx/τ at 300 K for 1T-Ti2C, 1T-Fe2C, 1H-Co2C, and 1T-Ni2C MXenes.
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