Fig. 5

DFT calculations for charge transfer phenomenon in LSC&MoSe₂. a Optimized structure of LSC&2H-MoSe₂ heterostructure. The red shaded box represents the fixed atoms in the two bottommost layers. The blue arrow indicates the direction of charge transfer from LSC to MoSe₂. b Spin-up and spin-down projected density of states (PDOS) on the following species: Co-3d in LSC (blue dotted line), Co-3d in LSC&2H-MoSe₂ (blue solid line), Mo-4d in 2H-MoSe₂ (red dotted line), and Mo-4d in LSC&2H-MoSe₂ (red solid line), respectively. The vertical lines represent the position of d-band center (ε_d) for each species. c Schematic illustration of phase transition from LSC&2H-MoSe₂ to LSC&1T-MoSe₂ heterostructure. d Relative energies of 2H- and 1T-phase of MoSe₂ monolayer (black line) and LSC&MoSe₂ heterostructure (red line). The inset models represent the trigonal prismatic (2H) and octahedral (1T) geometry