Research Article
A Solution-Processed Tetra-Alkoxylated Zinc Phthalocyanine as Hole Transporting Material for Emerging Photovoltaic Technologies
Table 2
HOMO (LUMO) values of isolated molecules calculated at the B3LYP level of theory and voltammetric potentials of the same molecules in CH3CN calculated at the M06-2X level of theory in the case of (n-BuO)4ZnPc, (t-Bu)4ZnPc, and Spiro-OMeTAD. Oxidation and reduction potentials have been calculated as values between neutral and charged species, as detailed in [21].
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