  MXenes are 2D transition metal carbides with high potential for overcoming
limitations of conventional two-dimensional electronics. In this context,
various MXenes have shown magnetic properties suitable for applications in
spintronics, yet the number of MXenes reported so far is far smaller than their
parental MAX phases. Therefore, we have studied the structural, electronic and
magnetic 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 would
return stable magnetic materials. In particular, we have investigated the
properties 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 that
modifying the MXene stoichiometry and/or MXene surface functionalization
changes MXene properties. After testing all possible combinations of metallic
motifs 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 stable
structures. Among them, $(V_{2/3}Zr_{1/3})_2CO_2$ MXene is predicted to be an
FM 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 low
work function (WF) (1.37 eV) and is thus a promising candidate for ultra-low
work 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 for
Schottky-barrier-free contact applications. Overall, our proof-of-concept study
shows that theoretical predictions of MXene exfoliation and properties support
further experimental research towards developing spintronics devices.
