Efficient and stable hole‐transporting materials (HTMs) are necessary for perovskite solar cells (PSCs) with excellent efficiency and long‐term stability. Here, two A3B‐type metal phthalocyanine (MPc) compounds are prepared as dopant‐free HTMs for conventional n‐i‐p structured PSCs. Mono‐n‐butyl‐substituted zinc phthalocyanine and hexamethyl‐mono‐n‐butyl‐substituted zinc phthalocyanine (Me6Bu‐ZnPc) are synthesized through ring‐expansion method, and their exact structures are characterized using nuclear magnetic resonance and mass spectroscopy. The molecular orientation of the developed HTM thin films against the underlying surface is studied using X‐ray diffraction. Different substituents in MPcs can strongly affect their molecular orientation, resulting in different hole mobilities. The favored face‐on molecular alignment is only observed for Me6Bu‐ZnPc on the perovskite layer, proving the crucial role of methyl substituents in controlling the molecular alignment through the special interactions between the MPc molecule and different sites of perovskite material on the surface. PSCs using Me6Bu‐ZnPc as a dopant‐free HTM yields the highest reported power‐conversion efficiency (PCE) of 17.41%. With its high hydrophobicity and good coverage, Me6Bu‐ZnPc HTM thin film acts as an encapsulation layer, which leads to significantly increased long‐term stability. The Me6Bu‐ZnPc‐based devices retain over 90% of their initial PCE after 1400 h storage at 25 °C and with a relative humidity of 75%.
The molecular organic Lewis acid bis(pentafluorophenyl)zinc [Zn(C6F5)2] is reported as an efficient p‐type dopant for poly(3‐hexylthiophene‐2,5‐diyl) (P3HT), to be used as hole‐transporting material (HTM) in perovskite solar cells (PSCs) for the first time. To date, the most efficient PSCs use lithium bis(trifluoromethane)sulfonimide lithium salt (LiTFSI) and 4‐tert‐butylpyridine (tBP) as standard additives for HTMs. However, such dopants can induce deleterious effects on device stability. Herein, the effect of the concentration of Zn(C6F5)2 in P3HT HTM on the performance of PSCs is investigated. The P3HT‐based PSCs using a low concentration of the dopant (0.025 mol%) in the HTM layer exhibit the best performance and the highest power conversion efficiency (PCE) of 17.49%, which is almost 3.5% higher than the achieved PCE for pristine P3HT‐based PSCs. The origin of the improved performance for PSCs is further investigated, by studying the conductivity and hole mobility of the thin films based on pristine and doped P3HT. Adding a small amount of Zn(C6F5)2 to P3HT increases its thin‐film hole mobility and its hole extraction ability.
At this time of perovskite solar cells (PSCs) development, their commercialization is not only attractive but perhaps the only choice to replace the thin film photovoltaics (PV) and conventional silicon...
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