Figure 4.

a) Electrostatic potential along the thickness of (BUA)₂PbI₄ and (Fluo)₂PbI₄ slabs; b) Partial density of electronic states (pDOS) for the two materials referred to the electrostatic potential in (a). The ionization potential (IP) is indicated. c) Total density of state (black curve) and density of state (red line) of one iodine which has been pulled out by 0.6 Å (vide infra) with respect to the central PbI₄ plane. The spatial localization of the valence band edge orbital is reported in the inset.