Proceedings of MATSUS Fall 2026 Conference (MATSUSFall26)
Publication date: 22nd July 2026
Perovskite solar cells (PSCs) have emerged as one of the most promising photovoltaic technologies, achieving power conversion efficiencies (PCEs) that rival those of crystalline silicon. Despite this rapid progress, further improvements in efficiency and operational stability remain limited by the quality of perovskite crystallization and the buried interface where crystal growth is initiated. Self-assembled molecules (SAMs) have recently become state-of-the-art hole-selective contacts, yet the influence of their molecular anchoring chemistry on perovskite nucleation, crystal growth, and interfacial charge transfer remains poorly understood.
In this work, we systematically engineer the anchoring group of carbazole-based SAMs by incorporating carboxylic, cyanoacetic, and phosphonic acid functionalities while preserving the same molecular backbone. This molecular platform enables the direct evaluation of how anchoring chemistry governs the formation of the perovskite layer and the resulting device performance. All three anchoring groups effectively passivate the buried interface and promote the growth of high-quality perovskite films. However, the phosphonic acid-based SAM delivers the most favorable interfacial properties, leading to perovskite films with lower trap density, suppressed non-radiative recombination, and enhanced charge extraction. Consequently, PSCs incorporating this SAM achieve a power conversion efficiency of 24% together with an improved open-circuit voltage. These findings demonstrate that rational engineering of the SAM anchoring group is a powerful strategy for controlling buried interfacial chemistry and directing crystal growth, providing new molecular design principles for the development of highly efficient and stable perovskite solar cells.
This work is supported from Spanish Government and AGAUR (PID2022-139866NB-I00 and 2021 SGR 01261, respectively) and European Union’s Horizon Europe research and innovation programme under grant agreement No 101122283, project PEARL.
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