Economical and Environmentally Friendly Organic hydrazone Derivatives Characterized by a Heteroaromatic Core as Potential Hole Transporting Materials in Perovskite Solar Cells

A series of organic electron‐rich π‐bridged symmetric hydrazones, composed of two donor moieties connected through a thiophene‐ or a pyrrole‐based π‐spacer, has been synthesized as a suitable alternative to 2,2’,7,7’‐tetrakis[N,N‐di(4‐methoxyphenyl)amino]‐9,9’‐spirobifluorene (Spiro‐OMeTAD), considered the benchmark hole transporting material (HTM) in perovskite solar cells (PSCs). The cheap synthetic protocol is suitable for potential large‐scale production. All the compounds were characterized, showing good energy levels alignments with the perovskite and very close energy levels to the Spiro‐OMeTAD. Furthermore, computational analysis confirmed the electrochemical trend observed. The costs of synthesis were estimated, as well as the produced waste to synthesise the final HTMs, underlining the low impact of these compounds on the environment with the respect to Spiro‐OMeTAD. Overall, the relevant electrochemical properties and the low cost of the synthetic approaches allow these compounds to be a greener and easy‐to‐synthesize alternative to the Spiro‐OMeTAD for industrial development of PSCs. Electron‐rich hydrazone‐based molecules centred on thiophene or pyrrole π‐bridges have been investigated in their optical and electrochemical properties as potential hole transport material for use in perovskite solar cells. A brief cost analysis has also been carried out to evaluate the sustainability of their synthetic process.