Dresden 2026 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 37: Hybrid, Organic and Perovskite Optoelectronics and Photovoltaics III

CPP 37.1: Invited Talk

Wednesday, March 11, 2026, 15:00–15:30, ZEU/LICH

Predicting molecular ordering in deposited molecular films — •Denis Adrienko — Max Planck Institute for Polymer Research, Mainz, Germany

Thin films of molecular materials are commonly employed in organic light-emitting diodes, field-effect transistors, and solar cells. The morphology of these organic films is shown to depend heavily on the processing used during manufacturing, such as vapor co-deposition. However, the prediction of processing-dependent morphologies has until now posed a significant challenge, particularly in cases where self-assembly and ordering are involved. In this work, a method is developed based on coarse-graining that is capable of predicting molecular ordering in vapor-deposited films of organic materials. The method is tested on an extensive database of novel and known organic semiconductors. A good agreement between the anisotropy of the refractive indices of the simulated and experimental vapor-deposited films suggests that the method is quantitative and can predict the molecular orientations in organic films at an atomistic resolution [1]. The methodology can be readily utilized for screening materials for organic light-emitting diodes.

[1] C. Scherer, N. Kinaret, K.-H. Lin, M. N. Qaisrani, F. Post, F. May, D. Andrienko, Adv. Energy Mater., 14, 2403124, 2024

Keywords: molecular ordering; non-equilibrium processes; physical vapour deposition; computer simulations; organic hostst