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most citedCharge Transport in Organic Molecular Semiconductors from First Principles: The Band-Like Hole Mobility in Naphthalene Crystal

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cond-mat.mtrl-sci2017★ 82 cited

Charge Transport in Organic Molecular Semiconductors from First Principles: The Band-Like Hole Mobility in Naphthalene Crystal

Nien-En Lee, Jin-Jian Zhou, Luis A. Agapito +1

Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry met…