Abstract
The charge carrier mobilities and singlet fission (SF) dynamics in newly synthesized three thienoquinoidal compounds (ThBF, TThBF, and BThBF) are theoretically characterized by combining a time-dependent wavepacket diffusion method and electronic structure calculations. It is found that all three compounds have quite large electron and hole mobilities and that ThBF possesses the property of p-type semiconductor, whereas TThBF and BThBF show the behavior of n-type semiconductor. For the SF efficiency, TThBF should be the best candidate among the three molecular crystals due to a strong electronic coupling. The obvious correlation between charge carrier mobilities and the SF dynamics is not found; however, the expansion of exciton wave function in the aggregates of these compounds can accelerate the SF process, consistent with other experimental and theoretical observations.
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