Figure 1.

a) Monolayer structure of MPS₃ (M = Fe, Mn, Ni, Cd, Zn) and MPSe₃ (M = Fe, Mn). The pink, orange, and purple balls represent the P, Se/S, and M atoms, respectively. The area circulated by dashes represents the hexagonal primitive cell; b) Cleavage energy E _cl (right longitudinal coordinates) and its derivative σ (left longitudinal coordinates) as a function of the separation distance in MPS₃ and MPSe₃ bulk. Inset: geometry of introduced fracture; c) band structures and d) partial density of states (PDOS) near Fermi level for MnPSe₃ monolayer.