Data-driven insights to tackle photo-induced phase segregation for mixed-halide perovskite solar cells
Jiang Y. Zheng Y. Li J. Pu Y. Du L. Guo Y. Jia N. Zhang X. Mukhametkarimov Y. Chen R. Liu Z. Wang H.
15 September 2025Elsevier B.V.
Chemical Engineering Journal
2025#520
Perovskite-based tandem solar cells have emerged as one of the most promising photovoltaic (PV) technologies due to the continuously improving power conversion efficiency (PCE). However, in tandem cells, the wide-bandgap perovskites are prone to phase segregation under illumination, which results in significantly reduced photostability. To explore the mechanism of phase segregation in mixed-halides perovskites and develop photostable wide-bandgap devices, we employ a data-driven approach to systematically analyze the impact of perovskite compositions and charge transport layers on photo-induced phase segregation. In this work, we build a Gaussian Process regression (GPR) model to identify the relationship between the A-site (FA/MA/Cs) ratios and changes in photoluminescence (PL) peak positions after 500-hour light soaking. Based on the analysis of model, we select the most stable perovskite composition (Cs0.24MA0.02FA0.74Pb(I0.76Br0.24)3) (1.69 eV) for device fabrication. With this stable perovskite composition, we further screen twelve different charge transport layers. Our results indicate that the mixed self-assembled monolayers (SAMs) as hole transport layers exhibited superior stability compared to other layers. Finally, we achieved a high-performance and high-stable photovoltaic device (without other molecular additives), with a PCE of 21.18 % and an open-circuit voltage (VOC) of 1.255 V. The device maintains 85 % of its original efficiency even after 1000 h of continuous exposure to light under open-circuit conditions.
Composition optimization , Data-driven , Interface modification , Phase segregation , Wide-bandgap perovskites
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School of Materials Science and Engineering, State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, 127 Youyi West Road, Shaanxi, Xian, 710072, China
Department of Physics and Technology, Al-Farabi Kazakh National University, 71 Al-Farabi Avenue, Almaty, 050040, Kazakhstan
School of Materials Science and Engineering
Department of Physics and Technology
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