Abstract
Using DFT calculations, we investigated the structural, electronic, and magnetic properties of the Cr2N MXene functionalized with different oxygen concentrations. Our calculations show that pristine Cr2N shows an antiferromagnetic (AFM) behavior; also, according to the density of states, the MXene is metallic, in agreement with previous reports. We study the changes in the magnetic and electronic properties of the functionalized Cr2NOx MXene with 1 < x ≤ 2; in all cases, O occupies the H3 site; in the range 0.25 < x ≤ 0.75, the system acquires half-metallic properties with ferrimagnetic alignments. In the range 1 < x ≤ 1.75, the MXene returns to be metallic; also, the FiM characteristic remains. Finally, for full oxygen coverage, the functionalized MXene switches to the ferromagnetic state with half-metallic properties, which match with the results previously reported by Wang and Kumar et al. Pristine CrN exhibits an energy difference of ∼1.5 eV between AFM and FM, and this energy difference starts to decrease as the oxygen concentration increases. For the Cr2NO MXene, the difference is ∼0.75 eV, and for a fully oxidized MXene, the most stable configuration is FM. Our results suggest that the AFM to FM transition is a gradual process, where the oxygen concentration plays an essential role in the magnetic properties of the MXene. Our calculations demonstrate that the Cr2NOx MXene at different oxygen coverages is suitable for spintronic applications as by varying the oxygen coverages, we can modulate the spin polarization around the Fermi level.
Published Version
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