Use Cases

The modular setup of the Nanomatch software allows researchers to address a variety of scientific questions regarding OE devices, ranging from geometrical aspects in molecular layers via eletrical properties of single molecules in the bulk and charge carrier mobilities in pristine layers to the computation effects in multi-layer stacks. To get an idea on how the software stack can be used to understand processes and effects in OLEDs or OPV devices or improve materials and devices, check out the use cases below.

We are constantly working to include new examples that target the needs of our partners. If you are interested in a specific case that is not addressed below, please write us at info@nanomatch.com.


OLED device optimization – minimal working example

In this use case we demonstrate how the full Nanomatch software stack is applied to compute essential properties of an OLED stack: J-V characteristics, charge distribution along the device and quantum efficiency. In order to highlight the methodology, we restricted ourselves to the simplest model: a bilayer OLED. While this setup is a rather “bad” OLED in terms of quantum efficiency, it illustrates the application of all modules in the OLED workflow and how insight gained by the simulation can lead to targeted improvement of devices. Extension to arbitrarily complex multilayer stacks is straight forward.
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Full in-silico improvement of ETL materials by three orders of magnitude

This use case substantiates the opportunities that are generated by including simulation into industrial R&D approaches: Using the Nanomatch software stack, a novel compound was developed fully in the computer, with the electron mobility improved by three orders of magnitude. This exemplifies how the incorporation of predicitive simulation into the design process can minimize experimental trial and error, thereby boosting innovation in materials design.
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Bulk mobility in pristine molecular layers

This use case demonstrates a very basic, but important application of the Nanomatch Software Stack: the calculation of charge carrier mobilities in pure α-NPD and ALQ3 layers using Parametrizer, Deposit, QuantumPatch and the AnaMobi mobility solver.
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Influence of environmental effects on excitation spectra of host materials

This use case demonstrates how QuantumPatch is applied to the calculation of excitation spectra of three host materials. Environmental effects are taken into account on full quantum mechanical level, resulting in shifts in the excitation spectra induced by the unique elctrostatic environment of each molecule.
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Computation of the electric field and temperature dependence of charge carrier mobilities in organic electronic layers

In this use case we present an extensive study of macroscopic properties of organic electronic layers. Based on the parameter-free multiscale approach, charge carrier simulations are performed with LightForge, and the dependence of the hole mobility on temperature and electric field is extracted. This approach can easily be extended to analyze doped systems or effects at interfaces.
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