Resonant Energy Transport in Dye-Filled Monolithic Crystals of Zeolite L: Modeling of Inhomogeneity

Resonant energy transfer (RET) is a key mechanism in organic optoelectronic devices, and its efficiency depends critically on the intermolecular arrangement of the active compounds. Supramolecular organization promoted by nanostructured supramolecular host–guest compounds (HGCs) is an elegant way of controlling the packing of the molecules inserted in optically inert organic or inorganic host materials. Under ideal conditions (i.e., dye properties and homogeneous distribution) very high exciton diffusion rates are expected in zeolite L HGCs, being of high relevance for practical applications. From experiment, however, there is clear evidence for inhomogeneity dependent on the type of chromophore, the preparation procedure, and the size of host crystals, but the reason for inhomogeneity and the consequences on exciton diffusion are under debate. In this work we elucidate these issues making use of computational tools (dynamic Monte Carlo and molecular dynamics) to elucidate the RET dynamics in the inorgani...