Figure 3
From: Electron beam-formed ferromagnetic defects on MoS2 surface along 1 T phase transition
(a) Calculated 1 H phase of 2 × 2 supercells is overlapped in the TEM image of Fig. 2b. TEM image of Fig. 2c is compared to the calculated (b) 1T-like and (c) 1T-3VS phases of 6 × 6 supercells. (d) Side view of 2L-MoS2. 1T-3VS defect is formed by gliding the topmost (orange) S atoms and removing the bottom (dotted) S atoms at the top layer of 6×6 supercells of 2 H phase. Large (blue) and small (yellow and orange) spheres correspond to the Mo and S atoms, respectively. (e) Corresponding calculated total spin polarized DOSs of upper and bottom layers. Up and down arrows indicate positive and negative spin states. DOSs consist of the distribution of Mo 4d and S 3p electrons at the upper and bottom layers with a closed and ~0.64 eV bandgaps, respectively. The Fermi level is at zero energy.
