Multiscale modeling of OLED devices
Starting with the 2022 release of the Amsterdam Modeling Suite we include a set of workflow scripts for multiscale OLED modeling. These workflows are developed and validated in close collaboration with the Eindhoven University of Technology to bridge the gap between ab-initio atomistic modeling of OLED molecules with AMS, and device-level 3D kinetic Monte Carlo simulations using Bumblebee. We attempt to provide a fully integrated multiscale simulation platform for the digital screening and prediction of successful OLED materials and devices.
The Amsterdam Modeling Suite implements the atomistic simulation part of this multiscale toolchain:
Deposition
The first step simulates the growth of a thin film in a molecular dynamics and force-bias Monte Carlo calculation mimicking physical vapor deposition.
Properties
In the second step the morphology resulting from the deposition is used to obtain the distributions (and possibly spatial correlations) of molecular properties such as ionization potential, electron affinity and exciton energies at the DFT level. Each molecule’s environment is taken into account in a polarizable QM/MM scheme using the DRF model.
Device Simulation
Calculated layer properties are automatically exported to the Bumblebee software to perform simulations of the microscale OLED stack. 3D-kMC simulations allow tracking of individual charge carriers for the identification of filimentary transport, energy loss mechanism and device degradation.
Our step-by-step GUI tutorial teaches you to:
- Deposit a thin film of β-NPB in a simulated physical vapor deposition.
- Calculate the distribution of properties such as ionization potential, electron affinity and dipole moments for all molecules in the film.
- Transfer the data to Bumblebee for OLED device simulations involving your material
