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Perovskite solar cells with an inverted architecture provide a key pathway for commercializing this emerging photovoltaic technology because of the better power conversion efficiency and operational stability compared with the normal device structure. Specifically, power conversion efficiencies of the inverted perovskite solar cells have exceeded 25% owing to the development of improved self-assembled molecules1–5and passivation strategies6–8. However, poor wettability and agglomeration of self-assembled molecules9–12cause interfacial losses, impeding further improvement in the power conversion efficiency and stability. Here we report a molecular hybrid at the buried interface in inverted perovskite solar cells that co-assembled the popular self-assembled molecule [4-(3,6-dimethyl-9H-carbazol-9-yl)butyl]phosphonic acid (Me-4PACz) with the multiple aromatic carboxylic acid 4,4′,4″-nitrilotribenzoic acid (NA) to improve the heterojunction interface. The molecular hybrid of Me-4PACz with NA could substantially improve the interfacial characteristics. The resulting inverted perovskite solar cells demonstrated a record certified steady-state efficiency of 26.54%. Crucially, this strategy aligns seamlessly with large-scale manufacturing, achieving one of the highest certified power conversion efficiencies for inverted mini-modules at 22.74% (aperture area 11.1 cm2). Our device also maintained 96.1% of its initial power conversion efficiency after more than 2,400 h of 1-sun operation in ambient air.

With the increasing interest in tackling the “shuttle effect” of lithium–sulfur (Li–S) batteries, there is a growing emphasis on investigating effective catalysts to improve redox kinetics and understand the associated reaction pathways. In this study, a series of nonmetal (B, N, Si, P, S, F, and Cl) single-atom-doped graphenes were theoretically investigated as the catalysts for the multistep reduction of S8and the kinetic conversion of the rate-limiting step. Analysis of the Gibbs free energy for the S8reduction process on these catalysts confirms that the rate-limiting step is the conversion of Li2S2to Li2S. Subsequently, six kinetic reaction paths transforming Li2S2to Li2S were constructed. Based on the optimal reaction path with LiS as the intermediate product, a volcano plot was built with the excellent descriptor, −ΔGad(LiS). The peak catalytic efficiency corresponds to a −ΔGad(LiS) value of 1.72 eV. Consequently, pyrrolic N- and Cl-doped graphene are identified as superior catalysts with energy barriers of 0.61 and 0.47 eV for the reversible conversion of Li2S2to Li2S. Furthermore, the strong correlation between ΔGad(LiS) and ΔGad(Li2S) also enables the prediction of catalytic performance using ΔGad(Li2S). These findings have significant implications for future catalyst design and understanding of kinetic reaction pathways in Li–S batteries.