| Summary: | Strong coupling has emerged as a mechanism to extend the diffusion length of excitons in organic semiconductors beyond their typical limits. This phenomenon manifests itself in the formation of hybrid light-matter states, known as polaritons, which arise when the interaction strength between light (e.g., cavity modes) and matter (e.g., molecular excitons) exceeds the decay rates in the system, such as cavity losses and molecular deactivation. Because of their partially photonic nature, polaritons exhibit fast and long-range propagation, resulting in enhanced transport of excitation.
In this work, hybrid quantum mechanics/molecular mechanics simulations of polariton transport in a structure supporting Bloch Surface Waves were conducted to investigate the experimentally observed shift in the transport regime as the photonic contribution to polariton states changes. By comparing the results of molecular simulations with the results of simulations of static two-level systems, we analyze the origin of this shift and reveal the crucial role of molecular vibrations behind the shift. With the results, we demonstrate the critical role of selecting an appropriate model when simulating dynamics of polaritons. We expect that these insights provided in this thesis will be valuable for improving energy transfer in organic materials.
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