Optimizing small molecule-based organic solar cells with metal phthalocyanines for enhanced efficiency and stability

Organic solar cells (OSCs) have become increasingly popular in recent years owing to their processability, flexibility, and eco-friendliness. Despite these advantages, OSCs lag very much behind their inorganic counterparts in terms of performance and stability. We explore small molecule-based OSCs incorporating metal phthalocyanines (MPcs) as key components to address this issue. The proposed OSC structure deploys a zinc phthalocyanine and 6,6-Phenyl-C71-butyric acid methyl ester (ZnPc:PC71BM) as an active layer with copper phthalocyanine (CuPc) as a hole transport layer (HTL) and fluorinated CuPc (F16CuPc) as electron transport layer (ETL). We assess the performance of our OSC using a one-dimensional solar cell capacitance simulator (SCAPS1D) by optimizing several device parameters, including thicknesses of the active layer and charge transport layers (CTLs), defect density, doping concentration, and shunt/series resistances. Our optimized structure showed an outstanding efficiency of 24.97 %, a fill factor of 80.35 %, an open-circuit voltage of 1.07 V, and a short-circuit current density of 29.00 mA/cm2. Furthermore, the proposed OSC displayed good thermal stability and a 91 to 98 % quantum efficiency in the visible light spectrum.