Molecular Engineering of Peripheral Substitutions to Construct Efficient Acridine Core-Based Hole Transport Materials for Perovskite Solar Cells

The development of highly efficient hole transport materials (HTMs) for perovskite solar cells (PSCs) has been a hot research topic. Acridine and its derivatives are gradually utilized as new blocks for optoelectronic applications, which stems from its rigid conjugated structure, shedding a new light on this old molecule. Meanwhile, its application in PSCs as a HTM has not been well explored, and the efficiency of 9,10-dihydroacridine (ACR)-based HTMs is relatively low. In this work, we conduct a systematic modulation of the peripheral substituents for ACR core building block-based HTMs and investigate the effects of the electron-donating ability and π-conjugation of peripheral groups on the photovoltaic performance of the corresponding HTMs. It is found that the peripheral groups with a weaker electron-donating ability and stronger π-conjugation are more suitable for the acridine core, which itself has a stronger electron-donating ability. Through molecular engineering, the newly developed HTM ACR-PhDM achieves an impressive power conversion efficiency of 23.5%. Our work lays the foundation for the design and development of efficient HTMs in the future.