First-principles study of magnetism in some novel MXene materials

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.