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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 28: Poster III
CPP 28.24: Poster
Mittwoch, 20. März 2024, 11:30–13:30, Poster C
Structure prediction of low-dimensional molecular systems — •Alexey Gudovannyy1, Martin Pfeiffer2, Julia M. Schäfer2, Dirk Hildebrandt2, and Frank Ortmann1 — 1School of Natural Sciences, Technical University of Munich, Garching, Germany — 2Heliatek GmbH, 01139, Dresden, Germany
An increasing number of different structural morphologies realized in organic semiconductor devices became a big challenge for the correct computational modelling of such systems. Methods based on crystal structure prediction became a popular and effective tool for predicting observable crystals used in semiconductors. However, this methodology, like most of its available software implementations, only works with homogeneous 3D systems, which makes modelling modified systems difficult. In this situation, the prediction of low-dimensional molecular systems, i.e., the molecular layer, expands our possibilities for the simulation of different interfaces and morphologies and their mixtures. Here we present an efficient and reliable workflow for the structure prediction of molecular layers, based on a multiscale approach for the structural search of the most thermodynamically stable candidates. Also, we implemented and benchmarked different structure sampling methods and determined the most effective ones. Predictions made were applied to the modelling of various semiconductor systems.
Keywords: Crystal structure prediction; Organic semiconductors; Molecular crystals; Low-dimensional materials