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Proceedings Paper

Prediction of charge mobility in organic semiconductors with consideration of the grain-size effect
Author(s): Jin Woo Park; Kyu Il Lee; Youn-Suk Choi; Jung-Hwa Kim; Daun Jeong; Young-Nam Kwon; Jong-Bong Park; Ho Young Ahn; Jeong-Il Park; Hyo Sug Lee; Jaikwang Shin
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Paper 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.

Paper Details

Date Published: 23 September 2016
PDF: 14 pages
Proc. SPIE 9943, Organic Field-Effect Transistors XV, 99430T (23 September 2016); doi: 10.1117/12.2236436
Show Author Affiliations
Jin Woo Park, Samsung Advanced Institute of Technology (Korea, Republic of)
Kyu Il Lee, Samsung Advanced Institute of Technology (Korea, Republic of)
Youn-Suk Choi, Samsung Advanced Institute of Technology (Korea, Republic of)
Jung-Hwa Kim, Samsung Advanced Institute of Technology (Korea, Republic of)
Daun Jeong, Samsung Advanced Institute of Technology (Korea, Republic of)
Young-Nam Kwon, Samsung Advanced Institute of Technology (Korea, Republic of)
Jong-Bong Park, Samsung Advanced Institute of Technology (Korea, Republic of)
Ho Young Ahn, Samsung Advanced Institute of Technology (Korea, Republic of)
Jeong-Il Park, Samsung Advanced Institute of Technology (Korea, Republic of)
Hyo Sug Lee, Samsung Advanced Institute of Technology (Korea, Republic of)
Jaikwang Shin, Samsung Advanced Institute of Technology (Korea, Republic of)


Published in SPIE Proceedings Vol. 9943:
Organic Field-Effect Transistors XV
Iain McCulloch; Oana D. Jurchescu, Editor(s)

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