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Abstract Management of functional groups in hole transporting materials (HTMs) is a feasible strategy to improve perovskite solar cells (PSCs) efficiency. Therefore, starting from the carbazole–diphenylamine‐based JY7 molecule, JY8 and JY9 molecules are incorporated into the different electron‐withdrawing groups of fluorine and cyano groups on the side chains. The theoretical results reveal that the introduction of electron‐withdrawing groups of JY8 and JY9 can improve these highest occupied molecular orbital (HOMO) energy levels, intermolecular stacking arrangements, and stronger interface adsorption on the perovskite. Especially, the results of molecular dynamics (MD) indicate that the fluorinated JY8 molecule can yield a preferred surface orientation, which exhibits stronger interface adsorption on the perovskite. To validate the computational model, the JY7‐JY9 are synthesized and assembled into PSC devices. Experimental results confirm that the HTMs of JY8 exhibit outstanding performance, such as high hole mobility, low defect density, and efficient hole extraction. Consequently, the PSC devices based on JY8 achieve a higher PCE than those of JY7 and JY9. This work highlights the management of the electron‐withdrawing groups in HTMs to realize the goal of designing HTMs for the improvement of PSC efficiency.
Qi et al. (Mon,) studied this question.