Rational Design of Fullerene Derivatives for Improved Stability of p-i-n Perovskite Solar Cells

Perovskite solar cells (PSCs) with p-i-n architecture attracted particular attention from the research community due to their simple and scalable fabrication at low temperatures. However, the operational stability of p-i-n PSCs has to be improved, which requires the development of advanced charge transport interlayers. Fullerene derivatives such as phenyl-C61-butyric acid methyl ester (PC61BM) are commonly used as electron transport layer (ETL) materials in PSCs, though they strongly compromise the device stability. Indeed, it has been shown that PC61BM films actively absorb volatile products resulting from photodegradation of lead halide perovskites and transport them towards top metal electrode. Thus, there is an urgent need for development of new fullerene-based electron transport materials with improved properties, in particular the ability to heal defects on the perovskite films surface and block the diffusion of volatile perovskite photodegradation products. To address this challenge, a systematic variation of organic addends structure should be performed in order to tailor the properties of fullerene derivatives. Herein, we rationally designed a series of fullerene derivatives with different side chains and explored their performance as ETL materials in perovskite solar cells. It has been shown that among all studied compounds, a methanofullerene with thiophene pendant group enables both high efficiency and improved device operational stability. The obtained results suggest that further engineering of fullerene-based materials could pave a way for the development of advanced ETL materials enabling long lifetimes of p-i-n perovskite solar cells.