Theoretical study of polaron transport of organic semiconductors using wave-packet dynamics

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Recently the organic semiconductors are expected to be a candidate of next generation device materials and attract much attention. To clarify the unknown charge transport mechanism of organic semiconductors from an atomistic viewpoint, I developed the large-scale quantum transport calculation method called as the "Time-Dependent Wave-Packet Diffusion method", which enable us to simulate the charge transport properties of molecular crystals consisting of a few million small molecules. I extracted the material parameters from the density functional theory calculations including the van der Waals interactions, and then I investigated the difference of transport properties between the pentacene and rubrene single crystals. Furthermore, I have studied numerically the Hall effects of these organic semiconductors.