Intercalation Phenomena in Two-Dimensional Hybrid Perovskites Featuring Discrete Free Volume Elements

Here, we show using density functional theory that 2D hybrid perovskites assembled with mixtures of organics ligands to create free volume elements within the gallery space render the hybrids amenable to intercalation by organic small molecules. Though these intercalants produce relatively small changes in the materials architecture, their presence has a pronounced effect on the optoelectronic properties of two-dimensional L2PbI4 perovskites