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Organic$-$inorganic hybrid Ruddlesden$-$Popper perovskites (HRPPs) havegained much attention for optoelectronic applications due to their highmoisture resistance, good processibility under ambient conditions, and longfunctional lifetimes. Recent success in isolating molecularly thin hybridperovskite nanosheets and their intriguing edge phenomena have raised the needfor understanding the role of edges and the properties that dictate theirfundamental behaviours. In this work, we perform a prototypical study on theedge effects in ultrathin hybrid perovskites by considering monolayer(BA)$_2$PbI$_4$ as a representative system. Based on first-principlessimulations of nanoribbon models, we show that in addition to significantdistortions of the octahedra network at the edges, strong edge stresses arealso present in the material. Structural instabilities that arise from the edgestress could drive the relaxation process and dominate the morphologicalresponse of edges in practice. A clear downward shift of the bands at thenarrower ribbons, as indicative of the edge effect, facilitates the separationof photo-excited carriers (electrons move towards the edge and holes movetowards the interior part of the nanosheet). Moreover, the desorption energy ofthe organic molecule can also be much lower at the free edges, making it easierfor functionalization and/or substitution events to take place. The findingsreported in this work elucidate the underlying mechanisms responsible for edgestates in HRPPs and will be important in guiding the rational design anddevelopment of high-performance layer$-$edge devices.

acs nano

Strong Edge Stress in Molecularly Thin Organic$-$Inorganic Hybrid  Ruddlesden$-$Popper Perovskites and Modulations of Their Edge Electronic  Properties