Abstract
AbstractTwo series of porphyrin‐thiophene chromophores were theoretically studied that exhibit large two‐photon absorption cross‐section in the visible region. The density functional theory (DFT) associated with ZINDO/SDCI methods has been used to calculate the molecular geometries, electronic structures, one‐photon and two‐photon absorption properties. The results show that the number of thiophene units affects the properties of one‐photon absorption (OPA) and two‐photon absorption (TPA). Porphyrin‐thiophene chromophores featuring two or three thiophene units have wide TPA response ranges; they can be applied to many nonlinear optical areas, such as optical limiting. Intervening ethynyl unit is beneficial to extend the conjugated pathway, and increase the two‐photon absorption cross‐section. At the same time, the OPA and TPA wavelengths are bathochromically shifted. From viewpoint of the high transparency and large nonlinear optical response, porphyrin‐thiophene chromophores will be promising TPA materials.
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