Organic light-emitting diodes: multiscale charge transport simulation and fabrication of new thermally activated delayed fluorescence (TADF) materials

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Charge transports in amorphous thin films with 100 nm thickness are investigated in silico by explicitly considering organic molecules. The amorphous layer of organic molecules was constructed using molecular dynamics simulations. The rate constants for charge hopping between two organic molecules, extracted from the amorphous layers, were calculated based on quantum chemical calculations. The hopping transport in amorphous layers was simulated using a Monte Carlo method. The hole mobility was calculated to be several times larger than the electron mobility, which was consistent with the experimental results. The Monte Carlo simulation also shows that diffusion transport is dominant at low applied electric fields and that contribution of drift transport increases at high electric fields. The simulation in this study enables us to reveal molecular origin of charge transport. In the presentation, we will show the results on recently-developed new thermally activated delayed fluorescence materials and the device performances.

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