Use Cases

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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Comparison of excitation spectra calculated in vacuum (TD-DFT) and in the matrix with QuantumPatch

Figure from: P. Friederich et al. “Rational in Silico Design of an Organic Semiconductor with Improved Electron Mobility”

 

Calculation of charge carrier mobilities 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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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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Electric field dependence of hole mobility in alpha-NPD

Figure from: F. Symalla “Modeling of charge and exciton dynamics in amorphous organic semicoductors”, Karlsruhe, 2017

 

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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Comparison of excitation spectra calculated in vacuum (TD-DFT) and in the matrix with QuantumPatch