Input files for ab-initio simulation of a multilayer OLED

Below you can find input files for our tutorial on the ab-initio simulation of a multilayer OLED

These files are available for free for non-commercial use only. Their usage needs to be referenced appropriately:

  • Thin-film morphologies were generated with Deposit, a Metropolis Monte Carlo based simulated annealing protocol that mimics the vapor deposition (PVD) process and provides molecular morphologies exhibiting commonly observed PVD characteristic features [T. Neumann, D. Danilov, C. Lennartz, and W. Wenzel, Modeling disordered morphologies in organic semiconductors, J. Comput. Chem. 34, 2716 (2013), P. Friederich, R. Coehoorn, and W. Wenzel, Molecular origin of the anisotropic dye orientation in emissive layers of organic light emitting diodes, Chem. Mater. 29, 9528 (2017), P. Friederich, V. Rodin, F. von Wrochem, and W. Wenzel, Builtin potentials induced by molecular order in amorphous organic thin films, ACS Appl. Mater. Interfaces 10, 1881 (2018)].
  • Electronic couplings, reorganization energies, parameters for excitonics and energy levels were computed with embedding quantum chemistry methods as implemented in QuantumPatch [P. Friederich et al., Adv. Funct. Mater. 26, 5757 (2016); P. Friederich et al., J. Chem. Theory Comput. 10, 3720 (2014); P. Friederich et al., Adv. Mater. 29, 1703505 (2017)].

You can download morphologies here and the output files of the electronic structure analysis here.

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