Theoretical Modeling of Exciton Transport in Crystalline Thin Films

Phthalocyanine and porphyrin, two macrocyclic compounds with extensive conjugation, have garnered significant attention due to their optoelectronic properties. When synthesized as polycrystalline thin films, these materials exhibit promising potential for applications in organic electronics, photovoltaic devices, and sensors. In this presentation, we report an ab initio quantum mechanics-based modeling of exciton transport in molecular crystals, focusing on simulating absorption spectra while investigating the dimensionality of the systems. Our analysis aims to explain experimentally observed differences in coherence lengths, offering deeper insights into the factors influencing excitonic behavior and transport in these innovative thin-film materials.