Strain tailored electronic structure and magnetic properties of Fe-doped Zr8C4T8 (T = F, O) monolayers

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Two-dimensional MXenes materials, owing to their unique electronic properties, have potential applications in novel low-dimensional spintronic devices. Here, the different adsorption structures of Fe-doped Zr 8 C 4 T 8 ( T = F, O) monolayers are studied by first-principles calculations. It is found that the Zr 8 C 4 T 8 ( T = F, O) structures are non-magnetic. The Fe doping, Zr 7 FeC 4 T 8 ( T = F, O), not only introduces magnetism into the Zr 8 C 4 T 8 ( T = F, O) system, but also changes the electronic properties of the Zr 8 C 4 T 8 ( T = F, O). The electronic properties and magnetic anisotropy of Zr 7 FeC 4 O 8 -I structure can be controlled by biaxial strain. In addition, under biaxial strains of 0%, ±2%, −4%, ±6%, and ±8%, the Zr 7 FeC 4 O 8 -I structure shows half-metallic characteristic, but their electronic structure is formed for different reasons. At the biaxial strain of +4%, the monolayer Zr 7 FeC 4 O 8 -I is a metal. The magnetism of the Zr 7 FeC 4 O 8 -I structure is also affected by strain. Its magnetic moment is increased with the increase of biaxial strain. The magnetic anisotropy of the Zr 7 FeC 4 O 8 -I is also different at different strain. When the applied strain is −8%, −6%, −4%, −2%, 0%, +2% and +4%, the Zr 7 FeC 4 O 8 -I shows IMA, while it shows PMA at a strain of +6% and +8%. Our results reveal that the monolayer Zr 7 FeC 4 O 8 -I have potential applications in spintronic devices. • Magnetism is introduced into the Zr 8 C 4 T 8 ( T = F, O) system due to doping with Fe atom. • The monolayer Zr 7 FeC 4 O 8 -I is a semi-metal with spin-up band conduction. • At tensile strain, the monolayer Zr 7 FeC 4 O 8 -I transforms from spin-down to spin-up band at Fermi level. • The magnetic moment and magnetic anisotropy of the monolayer Zr 7 FeC 4 O 8 -I change with strain.