Abstract: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… Show more
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