Fig. 6. Isosurfaces of the band-decomposed partial charge density of the CBM (top panel) and VBM (bottom panel) of (a) pristine, (b) O-attached, and (c) O-doped CrI₃ monolayer, respectively. Herein, the cyan (yellow) isosurface represents the distribution of electrons (holes) charge density at the CBM (VBM).