A Solution-Processed Tetra-Alkoxylated Zinc Phthalocyanine as Hole Transporting Material for Emerging Photovoltaic Technologies

Figure 3

(a) Optimized geometry and plots of frontier orbitals of (n-BuO)₄ZnPc. Difference density maps (positive and negative values, top and side views) of the charge density of (n-BuO)₄ZnPc and [(n-BuO)₄ZnPc]⁺ sampled at 0.0005 electrons/ų. Charge is depleted from red regions, basically corresponding to the (n-BuO)₄ZnPc HOMO, when the molecule is oxidized. Part of such depleted charge is accumulated in blue regions, mainly localized in the molecular plane. Such accumulation of charge around the nuclei is connected with the lower availability of electrons in positive molecular ions for further ionization processes. (b) Optimized geometry and plots of frontier orbitals of (t-Bu)₄ZnPc.