Proceedings Article | 19 September 2017
KEYWORDS: Monte Carlo methods, Chemical analysis, Organic light emitting diodes, Molecular aggregates, Molecules, Physics
Charge transport is one of the most important factors for various devices. However, for organic devices, such as organic light-emitting diodes, charges are transported in amorphous molecular aggregates, and the prediction and detailed analysis has been difficult so far. Here, we show our recent study on multiscale charge transport calculations based on our preceding works[1,2]; the combination of quantum chemical calculations, molecular dynamics simulations, and kinetic Monte Carlo simulations. The calculations are performed by explicitly considering organic molecules, which allows detailed molecular level analysis.
[1] Suzuki, F., Shizu, K., Kawaguchi, H., Furukawa, S., Sato, T., Tanaka, K. & Kaji, H., J. Mater. Chem. C 3, 5549 (2015). [2] Uratani, H., Kubo, S., Shizu, K., Suzuki, F., Fukushima, T. & Kaji, H., Sci. Rep. 6, 39128 (2016).
