study of carrier mechanism of organic semiconductor by large scale transport calculation

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We have succeeded in theoretical calculations of charge transport in organic semiconductors from atomistic levels. We have performed first-principles calculations of electronic states of organic semiconductors to analyze intermolecular forces and thermal fluctuations of molecular motions, and show that there is a strong correlation between the carrier coherence and the thermally induced fluctuations. We have succeeded in elucidating the temperature dependence of the mobility and the mean-free path, and the effect of the trap potentials and the thermally induced fluctuations by the time dependent wave-packet diffusion method.