Publication date: 11th March 2026
Low-dimensional hybrid perovskites are emerging as promising wide-bandgap materials for next-generation photovoltaic technologies.[1] It is known that strongly anisotropic charge transport presents a fundamental challenge in these layered systems. Achieving vertical crystal orientation, in which the inorganic layers align perpendicular to the substrate, is critical for efficient charge extraction in solar cell devices.[2] However, the mechanisms governing this orientation remain poorly understood, and rational design principles are lacking. Here, we present a combined computational–experimental investigation that integrates density functional theory with machine-learned interatomic potentials to elucidate how chloride incorporation and organic spacer cation structure govern vertical templating in n = 2 layered perovskites. We focus on four aromatic spacer cations that vary systematically in size and chemical composition. We show that smaller cations incorporate significantly less chloride than larger analogues, leaving excess chloride in solution that may influence crystallisation kinetics. Moreover, chloride preferentially occupies distinct lattice sites depending on the spacer, giving rise to spacer-specific anisotropic lattice distortions. By examining bulk incorporation behaviour, surface energetics, and interfacial properties, we identify the key factors that differentiate vertical and horizontal growth pathways. Our results reveal how the interplay between spacer cation size and chloride-mediated effects governs the competition between growth orientations, providing a mechanistic picture of directional crystallisation in layered perovskites. This framework establishes rational design principles for engineering vertically oriented low-dimensional perovskites with enhanced out-of-plane charge transport, demonstrating how advanced atomistic modelling can guide the development of high-performance wide-bandgap perovskite solar cells.
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