KMC simulations of OLED devices

Microscopic simulations of charge carrier and exciton dynamics, in which charges and excitons are modeled as single entities, can serve as virtual microscope: Detailed analysis of excitonic processes for a specific setup can aid to identify and understand microscopic bottlenecks and help to develop design rules for optimized OLEDs. Here we illustrate how to set up a three-layer model phOLED and a TTF OLED in LightForge and how to analyze exciton dynamics in both systems. The single-module workflows are available with pre-defined settings in the trial version of our virtual lab available here.

Device simulations with LightForge can be set up either by manually setting material parameters, or with microscopic input computed ab-initio for a set of materials.

While material-specific input for rates of excitonic and charge-transfer processes can in principle be derived from first principles (see e.g. the mobility use case), we set respective material parameters manually in this use-case. These type of LightForge KMC runs are part of the inverse design approach, where the sweet spot in the parameter space is identified as a first step, followed by the identification of materials meeting required properties, e.g. using Deposit and QuantumPatch.