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Organic Semiconductors: Modeling the Charge Transport

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In organic crystalline semiconductor molecular components are held together by very weak interactions and the transfer integrals between neighboring molecular orbitals are extremely sensitive to small nuclear displacements. Using a mixed quantum chemical and molecular dynamic methodology, we assess the effect of thermal structural fluctuations on the modulation of the transfer integrals between close molecules. We use the computational results to propose a alternative transport mechanism. This can explain several contrasting experimental observations pointing sometimes to a delocalized band-like transport and sometimes to the existence of strongly localized charge carriers.

This talk is part of the Optoelectronics Group series.

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