Influence of molecular orientation on the mobility of pentacene: A theoretical study

초록

Organic semiconductors are receiving much attention because they can be utilized in stretchable electronics due to their mechanical flexibility. One of the unique properties of organic semiconductors is that the carrier mobility is significantly changed with molecular orientation. Therefore, a fundamental understanding of the charge transport properties of organic semiconductors with various molecular orientations based on a proper theoretical model is of great importance in designing efficient organic electronic devices. In this study, we investigated the theoretical charge-transport properties of pentacene, a benchmark p-type organic semiconductor, with various molecular orientations under the assumption of a 1-dimensional molecular array. The reorganization energy, electronic coupling, charge transport rate based on the Marcus theory, and theoretical mobility were calculated for various pentacene molecular angles relative to the substrate by using density functional theory and a theoretical model. © 2017, The Korean Physical Society. All rights reserved.

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