Full ab-initio simulation of an OLED stack

Bottom-up multiscale simulations of multilayer OLED devices

OE Workflow

Parameter-free full device simulations

In the following we present the full ab-initio simulation of an OLED stack. Ultimately, a LightForge KMC simulation will be conducted to compute charge carrier and excition dynamics in the multilayer Device, bases solely on input computed from first prinpicles, i.e. without the usage of any material paramters other than the single molecule structure. While computationally more extensive than parametrized models, no experiments need to be conducted to include new materials in OLED stack simulations, enabling full virtual design. Additionally, insight from explicit simulation of microscopic processes in OLEDs, including doping, excitonincs and processes at interfaces, can aid to understand impact of microscopic material properties on device performance, and enable researchers to derive design rules for improved device performance.

The OLED Workflow

In this use case, we follow the principal OLED workflow depicted to the right: Material properties are transferred from the single molecules to the device level using a bottom-up multiscale modeling approach.

Details on this approch can be found in literature [Link references]

Content of this tutorial

Using the above workflow, three major simulation steps need to be performed to conduct a full ab-initio OLED simulation. For each step, you can find a subpage that guides you through the simulation step by step and provides links to pre-configured Workflows, in- and output files.

  • Morphology generation: Different types of morphologies (pristine layers, mixed morphologies or interfaces) need to be generated with Deposit for the full ab-initio OLED stack simulation
  • Electronic structure analysis: Using these various morphologies from Deposit, different types of electronic structure analysis is performed with QuantumPatch to automatically compute input for dynamic simulation of charge and exciton dynamics in KMC.
  • A LightForge KMC Device simulation models charge and exciton dynamics based on microscopic rates strictly computed via QuantumPatch from first principles.

You can either follow these three sub-tutorials sequentially, or directly start with the device simulation (last step) using the pre-computed QuantumPatch output provided here


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