Lattice-matched heterojunctions between blue phosphorene and MXene Y2CX2 (X = F, O, and Y = Zr, Hf)

The band alignments of the monolayers for Zr2CO2 atop-II (left) and Hf2CO2 atop-II (right) where the vacuum level of both monolayer materials are set to be 0 eV. The CBM and VBM of both compounds are highlighted in blue and green regions. 2D band structures in the irreducible BZ and distribution of the FS electrons for (a) Zr2CF2 hcp-II and (b) Hf2CF2 hcp-II, respectively. The pink surface represents the Fermi Surface and the black solid lines are denoted for the at band crossing the CBM and FS.68