Towards the Perfect SAM: Structure–Property Relationship Investigations

Aida Drevilkauskaite^a, Lea Zimmermann^b, Eike Köhnen^b, Vytautas Getautis^a, Steve Albrecht^b, Artiom Magomedov^a

^aDepartment of Organic Chemistry, Kaunas University of Technology, Kaunas, Lithuania

^bHelmholtz-Zentrum Berlin für Materialien und Energie GmbH, Young Investigator Group Perovskite Tandem Solar Cells, Berlin, Germany

NIPHO26
Proceedings of International Conference on Perovskite Thin Film Photovoltaics and Perovskite Photonics and Optoelectronics (NIPHO26)

Pavia, Italy, 2026 June 8th - 9th

Organizers: Giulia Grancini and Robert Hoye

Oral, Aida Drevilkauskaite, presentation 013
Publication date: 22nd April 2026

Small phosphonic acid molecules, so-called self-assembled monolayers (SAMs) have become standard materials in p-i-n perovskite solar cells (PSC) [1]. However, the relationship between molecular structure and device performance remains unclear, despite the wide variety of these molecules. Previous studies have shown that changes in chromophore, linker, anchoring or functional groups can influence device performance [2, 3]. Nevertheless, systematic comparison remains challenging, due to differences in perovskite composition, device architectures across studies as well as limited molecular datasets per study.

Here, study provides a comparison of a larger set of nine phosphonic-acid molecules, evaluating the device performance within the same PSC structure [4]. This work aims to understand how different substitution patterns on the carbazole core influence the properties of the layer and the performance of photovoltaic devices. A series of differently substituted carbazole derivatives with phenyl-, methyl- and methoxy- functional groups was synthesized and integrated into devices.

The compounds substituted at the 3,6-positions showed improved fill factors and power conversion efficiencies relative to other configurations. A correlation between ionization potential and fill factor also points to a threshold value, beyond which performance declines, likely due to energy level misalignment. Overall, this study highlights that subtle changes in molecular design can lead to significant differences in interfacial energetics behavior and provides guidance for future work on phosphonic-acid-based materials for high-performance PSCs.

References:

[1] Fu, W., Soliman, A. I. A., Zheng, Y., Zhou, Y., Zhang, Y., Shan, S., & Chen, H. Self-assembled monolayers for perovskite solar cells. Review of Materials Research, 2025, 1(1), 100017

[2] Puerto Galvis, C. E., González Ruiz, D. A., Martínez-Ferrero, E., & Palomares, E. Challenges in the design and synthesis of self-assembling molecules as selective contacts in perovskite solar cells. Chem. Sci., 2024, 15(5), 1534–1556

[3] Levine, I., Al-Ashouri, A., Musiienko, A., Hempel, H., Magomedov, A., Drevilkauskaite, A., Getautis, V., Menzel, D., Hinrichs, K., Unold, T., Albrecht, S., & Dittrich, T. Charge transfer rates and electron trapping at buried interfaces of perovskite solar cells. Joule, 2021 5(11)

[4] Drevilkauskaitė, A., Zimmermann, L., Taupitz, I., Trofimov, S., Naydenov, B., Köhnen, E., Getautis, V., Albrecht, S., & Magomedov, A. Screening of the carbazole-based phosphonic acids in perovskite solar cells: impact of the substitution pattern on device performance. Materials Advances, 2025, 6(23), 8921–8929.

Acknowledgements:

A. D. acknowledge funding received from the Research Council of Lithuania (LMTLT), agreement No S-MIP-23-92

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