Device stability is crucial for the widespread adoption of organic solar cells (OSCs). We show that the dispersion parameter is another critical factor influencing device stability, yet it is often overlooked. A broader dispersion means more slow-moving carriers, leading to detrimental energy loss. The study demonstrates that the initial morphology of the active layer governs which of these two key transport parameters degrades, providing a new design rule for achieving long-term device stability.
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This work demonstrates that pH modulation of self-assembled monolayer (SAM) precursor solution successfully suppresses its molecular aggregation. We used this knowledge to design a new molecule for a co-SAM strategy for 1.67 eV perovskite solar cells and perovskite-Si tandems. The champion 1 cm2 tandem cell produced a certified PCE of 29.1%. An encapsulated tandem retains 95% of its efficiency after 1,010 thermal cycles. We also report the first encapsulated perovskite-Si tandem device that surpassed the IEC 61215 humidity freeze test.
Rational design of interface passivators for perovskite solar cells is hindered by the entanglement of intrinsic molecular efficacy with extrinsic platform-dependent performance - a confounding factor that obscures true chemical advances. Here, we present a generalizable, interpretable machine learning framework that decouples these effects via an asymptotic saturation model, enabling unbiased discovery of molecules with genuine intrinsic gains. Trained on a curated dataset of 240 experimental entries, our model identifies hydrogen bond acceptor strength and electrostatic potential difference as key descriptors. Guided by these insights, we screened 121 million PubChem compounds using a hierarchical strategy integrating diversity clustering and uncertainty quantification. Five dual-functional candidates (e.g., TDZ-S, TZC-F) are identified, exhibiting superior predicted efficacy (surpassing experimental benchmarks) and high confidence. First-principles calculations confirm strong chemisorption (Eads-1.7 eV), net electron donation, and optimized interfacial energetics. Crucially, our closed-loop "data-interpretation-screening-verification" pipeline establishes a transferable paradigm for rational materials design, extendable to other optoelectronic interfaces beyond perovskites.