Towards fully integrated 3D master equation - kinetic monte carlo predictive device simulations

In the past decade, the discovery of organic semiconductor materials and the development of organic electronic devices has occurred mostly by experimental trial-and-error. In the past years, rational design based on predictive modeling has started playing a larger role in accelerating research and development of organic semiconductor devices. To make this transition possible, we developed and validated advanced predictive simulation software, Bumblebee, based on 3D kinetic Monte Carlo (KMC) and 3D master equation (ME) methods for simulating state-of-the art multilayer organic light emitting diode (OLED) stacks. While the 3D-KMC engine is optimized for high voltages, the 3D-ME engine is especially suitable for the low voltage regime, making these two engines complementary to each other for efficient simulation of OLED device performance in different operation regimes. To demonstrate the power ofpredictive modelling, we show several examples of device simulation results obtained with Bumblebee for different OLED stacks. Particular focus will be given to the low current/low voltage range where the impact of traps and energetic disorder on device turn-on/turn-off is most important.