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Lattice vibrations can greatly reduce the charge-carrier mobilities of organic semiconductors by introducing dynamic structural disorder. The low-frequency regime is expected to contribute the most to this disorder since these vibrational modes result in the largest structural distortions and electronic coupling changes in time. In this work, a finite-displacement Boltzmann transport theory (-BTE) method is developed to evaluate vibration-induced mobility effects in periodic boundary conditions. -BTE is tested on a model organic semiconductor crystal, i. e. , tetracene, and it predicts that particular high-frequency ring-breathing modes significantly reduce its mobility through a transient carrier localization process, even when restricted to the zero-point vibrational energy level.
Knepp et al. (Fri,) studied this question.