Interface Passivation and Morphology Regulation of Fullerene-Based Perovskite Solar Cells for Enhancing Device Performance by phenethylammonium iodide

Date

2026-07-29

Author

Wang, Ye
Li, Hengji
Cao, Qianwen
Hu, Qixu
Wu, Lifang
Liu, Xiaojie
Deng, Ronghui
Xu, Tenglong
Xue, Chang
Du, Yitian
Wu, Tianhao
Ullah, Ihsan
Yerci, Selçuk
Wang, Shenghao

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While [6,6]-phenyl-C61-butyric acid methyl ester (PCBM)/bathocuproine (BCP) is widely used as an electron transport stack in inverted perovskite solar cells (PSCs), its interfacial properties remain insufficiently studied. To clarify whether this interface can be optimized to enhance device performance, this work implements a targeted interfacial passivation strategy utilizing a phenethylammonium iodide (PEAI) interlayer to optimize the PCBM/BCP contact and energy alignment. Density functional theory (DFT) calculations reveal that the adsorption configuration of PEAI on PCBM is dominated by hydrogen bonding between the ammonium group of PEAI and the carbonyl group of PCBM, with an adsorption energy of −1.501 eV. This interfacial modification effectively regulates the PCBM surface morphology, homogenizes interfacial potential distribution, and improves energy level alignment. Mechanistic investigations further indicate that PEAI suppresses trap-assisted recombination while promoting interfacial charge extraction. This optimized strategy yields a power conversion efficiency (PCE) of 22.92% for PSCs based on a 1.62 eV triple-cation mixed-halide perovskite absorber, with open-circuit voltage and fill factor reaching 1.18 V and 84.78%, respectively. Furthermore, PEAI-passivated devices retain 94.1% of their initial PCE after 150 h of continuous illumination. This work establishes a feasible and efficient interface engineering strategy for high-performance and short-to-medium-term stable inverted PSCs.

Subject Keywords

interface modification, inverted structure, organic ammonium salts, passivation, perovskite solar cells

URI

https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=105045583414&origin=inward
https://hdl.handle.net/11511/120477

Collections

Department of Physics, Article