The Nanomatch Mission
To get you started, it is essential for you to understand our general approach to modeling OLED and OPV properties.
Our mission is to provide an easy to use software environment that enables researchers as well as materials and device developeds to understand what is going on in their device on a microscopic level, thereby identifying and eliminating microscopic bottlenecks in the computer to streamline experimental efforts to material candidates and/or device setups with high potential. We achieve this by generating a digital twin of OLED/OPV devices in the computer, which replicates all relevant properties down to the electronic scale. Based on the electronic properties of this digital twin, we compute rates for microscopic processes (injection at the electrode, charge hops, exciton dynamics including quenching processes, radiative decay, etc.) fully based on quantum-mechanical calculations (meaning no additional input except the molecular structures is required), to bring the digital twin to live.
By performing so called "virtual experiments" on the digital twin using kinetic Monte-Carlo (KMC) simulations, time-resolved distributions of charge carriers/excitons and processes are generated that, amongst others, allow:
- Analysis of the impact of molecular properties of device performance
- Optimization of device setups
- Computation of emitter concentration dependent device efficiency
- Analysis and optimization of charge carrier balance
- Computation of charge carrier distribution and ICT state analysis at interfaces
- Analysis of the impact of doped injection layers on voltage drop and device performance
just to name a few.
The multiscale modeling approach
To generate a digital twin and translate quantum-mechanical single molecule properties to the device scale, we follow a multiscale-modeling approach, which is in detail described on our web page (link to the web page). This approach starts with the automated generation of customized, molecule-specific force-fields using the Parametrizer and DihedralParametrizer modules. Based on the resulting force-fields, you can generate morphologies of pristine layers, interfaces, mixed morphologies or full stacks using Deposit. QuantumPatch is then applied to perform a full quantum-mechanical electronic strcture analysis of the thin films and stacks, as molecular properties differ from those of single molecules in vacuum. Based on these input, the above mentioned virtual experiments are then performend using the multi-purpose KMC tool LightForge.
Working principle of the Nanomatch OLED and OPV software
Since the generation of the digital twin of OLED and OPV devices may be computationally extensive, we recommend to run our software on HPC architectures with 32cores or more (the more, the merrier!). To resolve the complexity connected to HPC computing, we implemented the workflow platform SimStack, that enables end-users to set up multiscale simulation workflows to be executed on remote (HPC) resources. The software therefore consists of two parts:
Parametrizer, Dihedralparametrizer, Deposit, QuantumPatch, LightForge are the actual simulation modules performing the work. They should be installed on a HPC architecture with a Linux operation system.
The SimStack Workflow Client is installed locally on a Laptop, Mac or Desktop PC to setup OLED and OPV simulations via drag and drop and submit them to a connected HPC resource.
Structure of our software documentation
After this introduction you are ready to explore our documentation. We would recommend to proceed as follows.
View the introduction to the SimStack workflow client to get a general impression how to chose inivudal modules and combine them into workflows.
Now that you are familiar with SimStack, we would like to invite you to have a look at the following webinars that address quite common use cases:
- Deposition of an amorphous thin film that is the starting point of any OLED simulation
- Simulation of a bilayer OELD Part 1 and Part 2 explaining how to perform, analyze and understand multilayer OLED simulations based on a very simplified OLED stack
Afterwards, you are free to set up simulation workflows according to your needs. To understand detailed settings of the individual modules, please refer to the pages for the individual modules linked here.
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