Experimental Physics IV

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  8. Numerical Simulations

Numerical Simulations

We are using commercial simulation software for calculating molecular properties by (time-dependent) density functional theory using

the Schrödinger Materials Science Suite as well as the Fluxim SETFOS drift-diffusion software for optoelectronic device simulations.
In addition, we have a self-developed optical simulation software for emissive thin-film optical devices, like e.g. organic LEDs, that allows the prediction of the light outcoupling efficiency of the said devices as well as the extraction the optical transition dipole orientation from measured angular dependent photoluminescence of emissive thin films.

 

Fig.1: Exemplary DFT calculations of permanent electrical dipole vector as well as optical transition dipole moments and electrostatic surface potential of the organic TADF emitter DMAC-TRZ.

Contact person: Binh-Minh Nguyen

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