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 Simbeyond to bridge the gap between ab-initio atomistic modeling of OLED molecules with AMS, and device level kinetic Monte Carlo simulations using Simbeyond’s Bumblebee code.
Update: In 2024 SCM has acquired Simbeyond’s software products, including the Bumblebee 3D-kMC simulation tool for OLED stacks. We are working hard to make this software available to users again soon.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.
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 Simbeyond’s Bumblebee code for OLED device simulations involving your material
