Fluorinated- and non-fluorinated-diarylamine-Zn(II) and Cu(II) Phthalocyanines as Symmetrical vs Asymmetrical Hole Selective Materials

Four symmetrically substituted and four asymmetrically substituted fluorinated and non-fluorinated-diarylamine CuPcs and ZnPcs have been designed and utilized as hole transporting materials in perovskite solar in a planar n-i-p structure. We established the correlation between electronic structure, charge mobility parameters, core metal, and substitutions in metal phthalocyanines. The fluorinated asymmetrically substituted undoped ZnPc-6 yielded the best power conversion efficiency of 15.40 % with an open-circuit voltage (V_oc) of 1016.1 mV, a short-circuit current density (J_sc) of 21.27 mAcm^-2, and a fill factor (FF) of 71.25%, followed by the non- fluorinated asymmetrically substituted ZnPc-5 with 14.36 % PCE. In the case of symmetrical CuPcs, the best performance was measured using non-fluorinated CuPc-3 and fluorinated CuPc-4 gave 11.53% and 10.90% of PCEs, respectively. Importantly, the devices with MPcs showed improved stability under multi-stress conditions