Unraveling the photophysical and semiconducting properties of color converter luminogens with aggregation induced emission characteristics

Aggregation-induced emission (AIE) has attracted increasing attention in recent years of looking for luminescent materials with biomedical and optoelectronic applications. Understanding of its underlying mechanisms is fundamental for the rational design of new AIE materials. In present work, Density Functional Theory (DFT) calculations were carried out for a set of organic fluorophores which have been recently studied as candidates for color converters in visible light communication. The AIE phenomenon observed was interpreted by restriction of intramolecular vibrations (RIV) mechanism and exciton coupling theory. Fluorescence spectroscopy experiments helped to understand the photophysical properties of some strongly coupled molecular aggregates. Finally, to explore the potential of applying these fluorophores in light-emitting electronic devices, some related semiconductor properties were calculated within the framework of the semi-classical Marcus theory.