Proceedings of International Conference on Perovskite Thin Film Photovoltaics and Perovskite Photonics and Optoelectronics (NIPHO25)
Publication date: 24th April 2025
Self-assembled molecules (SAMs) have been proven to be effective hole selective contacts in inverted perovskite solar cells (PSCs). Understanding the effect of molecular structure on the perovskite crystallization is vital to design SAMs for high-performance devices. In this work, we comparatively study four kinds of anchoring groups of carboxylic acid (-COOH), phosphonic acid (-PO(OH)2), cyanoacetic acid (CN/COOH) and cyano/cyano (CN/CN) by modifying the EADR03 molecule to elucidate their effect on the perovskite crystallization and charge transfer at interface. We find that carboxylic acid, phosphonic acid and cyanoacetic acid could effectively bind with ITO to form an ultra-thin layer. Moreover, these anchoring groups can passivate the perovskite at the buried interface and affect the crystal growth. Among them, phosphonic acid promotes the growth of high crystallinity perovskite, resulting in a champion device with over 21% efficiency based on 1.61 eV bandgap perovskite and 24.0% efficiency for 1.55 eV bandgap perovskite without extra bulk and surface passivation. The transient optoelectronic characterizations under operational devices reveal that the high crystallinity perovskite reduces the density of trap states to suppress the interfacial non-radiative recombination, leading to a high VOC in phosphonic acid SAM-based devices. This work reveals the passivation role of the anchoring group in SAMs and guides the rational design of the molecule for high-performance SAM-based devices.
This work is supported from Spanish Government and AGAUR (PID2022-139866NB-I00 and 2021 SGR 01261, respectively). This work has received funding from the European Union’s Horizon Europe Research and Innovation Programme under grant agreement No 101122283. We also acknowledge the Severo Ochoa Grant MCIN/AEI/10.13039/501100011033 (CEX2019-000925-S). C.P. and W.L. thank the support from the MSCA-COFUND I2: ICIQ Impulsion (GA 801474). E.P. also acknowledges ICIQ, CERCA, and ICREA for financial support.
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