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Orientation-Tuned Piperazinium Derivatives for Efficient and Stable Inverted Perovskite Solar Cells
Guofeng You1, Kunpeng Du1, Yiran Zheng1
1State Key Laboratory of Silicon and Advanced Semiconductor Materials, Department of Polymer Science and Engineering, Zhejiang University, Hangzhou 310058, China.
ACS Applied Materials & Interfaces
|October 21, 2025
Summary
Molecular orientation control enhances perovskite solar cell performance. A new strategy using N-formylpiperazinium iodide (NFPI) improves efficiency and stability by optimizing surface passivation.
Area of Science:
- Materials Science
- Renewable Energy
- Photovoltaics
Background:
- Interfacial defects hinder efficiency and stability in inverted perovskite solar cells (PVSCs).
- Controlling passivator orientation at the perovskite surface is crucial but underexplored.
Purpose of the Study:
- To develop an orientation-tuned molecular design strategy for passivating perovskite surfaces.
- To investigate how substituent engineering influences passivator alignment and its impact on PVSC performance.
Main Methods:
- Synthesized piperazinium derivatives with varying substituents to control steric hindrance.
- Employed density functional theory (DFT) and spectroscopy to analyze molecular interactions and electronic properties.
- Fabricated and characterized inverted perovskite solar cells using the developed passivators.
Main Results:
- N-formylpiperazinium iodide (NFPI) demonstrated superior face-on alignment, promoting dual-site anchoring.
- NFPI passivation led to higher binding energy, reduced trap density, and prolonged carrier lifetimes.
- NFPI-based PVSCs achieved a 25.82% power conversion efficiency (PCE) with enhanced operational stability (90% PCE retention after 1500 h).
Conclusions:
- Adsorption orientation control is a key principle for designing efficient and stable PVSCs.
- NFPI offers a promising solution for overcoming interfacial limitations in perovskite solar technology.
- This strategy paves the way for next-generation high-performance perovskite solar cells.

