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MXenes are 2D transition metal carbides with high potential for overcominglimitations of conventional two-dimensional electronics. In this context,various MXenes have shown magnetic properties suitable for applications inspintronics, yet the number of MXenes reported so far is far smaller than theirparental MAX phases. Therefore, we have studied the structural, electronic andmagnetic properties of bimetallic and vacancy-ordered MXenes derived from a new$(V_{2/3}Zr_{1/3})_2AlC $ MAX phase to assess whether MXene exfoliation wouldreturn stable magnetic materials. In particular, we have investigated theproperties of pristine and surface-functionalized $(V_{2/3}Zr_{1/3})_2CX_2$bimetallic and $(V_{2/3} \square_{1/3})_2CX2$ vacancy-ordered MXenes with X =O, F and OH. Our density functional theory (DFT) calculations showed thatmodifying the MXene stoichiometry and/or MXene surface functionalizationchanges MXene properties. After testing all possible combinations of metallicmotifs and functionalization, we identified $V_{2/3}Zr_{1/3})_2CX_2$,$(V_{2/3}\square_{1/3})_2CF_2$ and $(V_{2/3}\square_{1/3})_2C(OH)_2$ as stablestructures. Among them, $(V_{2/3}Zr_{1/3})_2CO_2$ MXene is predicted to be anFM intrinsic half-semiconductor with a remarkably high Curie temperature($T_C$)) of 270 K. The $(V_{2/3}Zr_{1/3})_2C(OH)_2$ MXene exhibits a rather lowwork function (WF) (1.37 eV) and is thus a promising candidate for ultra-lowwork function electron emitters. Conversely, the $(V_{2/3}\square_{1/3})_2CF_2$MXene has a rather high WF and hence can be used as a hole injector forSchottky-barrier-free contact applications. Overall, our proof-of-concept studyshows that theoretical predictions of MXene exfoliation and properties supportfurther experimental research towards developing spintronics devices.

Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization