Fig. 4
Real-space distributions of n = 1 hole states for various acceptor-like defects in 2D MoS2, calculated by using a small 147-atom cell and a larger 507-atom cell. Green isosurface of density is set to 4 × 10−4 and 1.2 × 10−4e/a0−3 for the small and larger cells, respectively, where ɑ0 is the Bohr radius. Circles at the center of the supercells denote the positions of the defects. Histograms at the bottom of the figure show the corresponding binding energies (Edb)
