Optical properties of organic materials: from single molecules to solid state

Light-matter interactions in organic conjugated materials have always been of great interest due to their rich abosorption and emission acitivity, and their versatility in, or near, the visible range. The complexity of the molecular structure itself, particularly when assembled in solid-state films or crystals, has precluded theoretical srudies based on realistic models. We here present a study of the behavior of organic structures composed of thienyl units (SC4H2), in two different assemblages: finite oligothiophenes, including one functionalised unit (O2SC4H2), and in infinite polythiophene chains, assembled three-dimenasionally in the realistic herringbone crystalline packing. To do that, we use two different approaches to obtain the excited states of the system, each appropriate to the system under study. We find that subtle symmetry properties are ,in both cases, responsible for dramatic effects in emissive efficiency.