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].

	HOMO (eV)	LUMO (eV)	(eV)	(eV)
(n-BuO)4ZnPc	−4.95	−2.89	−5.23	−3.31
(t-Bu)4ZnPc	−5.10	−2.96	−5.31	−3.72
Spiro-OMeTAD	−4.61	−1.14	−4.96	−1.63