Figure 5
The band decomposed charge densities of (a) BiOCl/BiOCl, (b) BiOBr/BiOBr, and (c) BiOI/BiOI bilayer structures. The conduction band minimum (CBM) and valence band maximum (VBM) are shown on the upper and low panel in blue-green color (the isovalue is 0.03 e/Å3). The violet, red, green, brown, and blue balls represent Bi, O, Cl, Br, and I atoms, respectively.
