23 September 2016 Prediction of charge mobility in organic semiconductors with consideration of the grain-size effect
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Abstract
A new computational model to predict the hole mobility of poly-crystalline organic semiconductors in thin film was developed (refer to Phys. Chem. Chem. Phys., 2016, DOI: 10.1039/C6CP02993K). Site energy differences and transfer integrals in crystalline morphologies of organic molecules were obtained from quantum chemical calculation, in which the periodic boundary condition was efficiently applied to capture the interactions with the surrounding molecules in the crystalline organic layer. Then the parameters were employed in kinetic Monte Carlo (kMC) simulations to estimate the carrier mobility. Carrier transport in multiple directions has been considered in the kMC simulation to mimic polycrystalline characteristic in thin-film condition. Furthermore, the calculated mobility was corrected with a calibration equation based on the microscopic images of thin films to take the effect of grain boundary into account. As a result, good agreement was observed between the predicted and measured hole mobility values for 21 molecular species: the coefficient of determination (R2) was estimated to be 0.83 and the mean absolute error was 1.32 cm2 V−1 s−1. This numerical approach can be applied to any molecules for which crystal structures are available and will provide a rapid and precise way of predicting the device performance.
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Jin Woo Park, Jin Woo Park, Kyu Il Lee, Kyu Il Lee, Youn-Suk Choi, Youn-Suk Choi, Jung-Hwa Kim, Jung-Hwa Kim, Daun Jeong, Daun Jeong, Young-Nam Kwon, Young-Nam Kwon, Jong-Bong Park, Jong-Bong Park, Ho Young Ahn, Ho Young Ahn, Jeong-Il Park, Jeong-Il Park, Hyo Sug Lee, Hyo Sug Lee, Jaikwang Shin, Jaikwang Shin, "Prediction of charge mobility in organic semiconductors with consideration of the grain-size effect", Proc. SPIE 9943, Organic Field-Effect Transistors XV, 99430T (23 September 2016); doi: 10.1117/12.2236436; https://doi.org/10.1117/12.2236436
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