Metal-halide perovskite solar cells combine high photovoltaic efficiency with low-temperature solution processing, but their performance and durability remain sensitive to precursor coordination, nucleation, drying, grain-boundary formation, and interfacial degradation. This critical narrative review evaluates plant-derived secondary metabolites as process-active additives rather than assuming that biological origin alone confers sustainability or passivation. Evidence is organized for alkaloids and xanthines, polyphenols and phenolic acids, and terpenoids and carotenoids, with explicit separation of experimentally demonstrated mechanisms, computational support, molecular analogy, and design hypotheses. Carbonyl-mediated coordination provides the clearest mechanistic basis for caffeine and related xanthines, whereas selected phenolic compounds have been associated, in separate studies, with coordination, crystallization control, and suppression of Sn²⁺ oxidation. Direct photovoltaic evidence now includes selected monoterpenoids, the sesquiterpene lactone artemisinin, and carotenoids, although the results remain molecule- and process-specific and do not justify class-wide generalization. The review maps molecular descriptors onto precursor chemistry, coating and crystallization variables, film structure, recombination, ion migration, device performance, and stability. Translation beyond laboratory spin coating will require specification-controlled additives, standardized stability protocols, process-compatible formulations, and iterative computational–experimental screening. This evidence-based framework identifies secondary-metabolite scaffolds as a promising but molecule-specific platform for perovskite process engineering, whose sustainability benefit remains to be established through life-cycle assessment.

Two-dimensional (2D) materials, particularly MXenes and transition metal dichalcogenides (TMDs), have attracted intense interest as supercapacitor electrodes due to their high surface area and tunable electronic structure. However, large discrepancies persist between the quantum capacitance values predicted by density functional theory (DFT) calculations and experimentally measured gravimetric capacitances. In this review, we critically analyze DFT methodologies, surface models, normalization strategies, and electrochemical characterization protocols, and compile an extensive dataset of reported MXene and TMD systems to quantify the degree of experimental–theoretical agreement. We show that MXenes typically achieve less than 20% of their predicted capacitance because of restacking, surface terminations, and limited ion accessibility, whereas TMDs exhibit substantially better correspondence, often approaching or exceeding 70% of theoretical values. These results indicate that the theoretical capacitance predicted by DFT is primarily determined by the electronic structure of the material, which defines the upper limit of charge storage, whereas the experimentally achieved capacitance is largely controlled by morphological factors, surface chemistry, and electrode architecture that limit ion accessibility.