By Spin-polarized first-principle total-energy calculations we investigated the structural, electronic, and magnetic properties of the Cr2N MXene functionalized with different oxygen concentrations. The MXene comes from the Cr2GaN MAX phase which according to the calculations is antiferromagnetic (AFM) with metallic characteristics. Our calculations show that pristine Cr2N shows an AFM behavior, also, according to the density of states the MXenes is metallic, in agreement with previous reports. We study the changes in the magnetic and electronic properties of the functionalized Cr2NOx MXene with x=0.25, 0.5, 0.75, 1, 1.25, 1.5, 1.75 and 2; in all cases the O occupies the H3 site as the most stable configuration, our results show that from the range 0.25 &lt; x ≤ 0.75 the system acquires half-metal properties with ferrimagnetic (FiM) alignments. For the range of oxygen concentration 1 &lt; x ≤ 1.75 the MXene returns to be metallic, also, the FiM characteristic remains. Finally, for a full oxygen coverage the functionalized MXene switches to ferromagnetic with half-metal properties, which matches with the results previously reported by Wang and Kumar et. al. Charge density plots show the ionic nature of the Cr-N bond, also, according to the results, the Cr-O bond results to be ionic. Our results 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.

Oxygen coverage effect on the magnetic properties of the Cr2NOx (0≤x≤2) MXene

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.