Abstract
The optical properties of ter-thiophene, diphenyl-thiophene, dithieno-thiophene and their analogues with the central sulphur atom functionalized with two oxygen atoms are investigated by first-principles time-dependent density-functional theory: absorption and emission energies and singlet–triplet energy-gaps are reported and compared with experimental results. Photoluminescence quantum yield measurements in solvents of different viscosity for the functionalized systems are reported. The non-radiative decay channels are discussed.
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