Dresden 2026 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 48: Hybrid, Organic and Perovskite Optoelectronics and Photovoltaics VI
CPP 48.3: Talk
Thursday, March 12, 2026, 12:00–12:15, ZEU/LICH
Understanding the molecular origins of giant surface potential: a case study of TPBi — •Mauricio Sevilla1, Naomi Kinaret1, Muhammad Nawaz Qaisrani1,2, Albin Cakaj4, Alexander Hofmann4, Falk May3, Wolfgang Brütting1, and Denis Andrienko4 — 1Max Planck Institute for Polymer Research, Mainz, Germany — 2Technische Universität Ilmenau, Ilmenau, Germany — 3Merck Electronics KGaA, Darmstadt, Germany — 4University of Augsburg, Augsburg, Germany
In the context of organic light-emitting diodes, the molecular orientation in thin layers of organic materials plays a crucial role in charge injection, light outcoupling, and the formation of internal electrostatic fields due to the alignment of molecular dipoles. This latter phenomenon is referred to as the giant surface potential (GSP). Predicting GSP soleley from the chemical structure is challenging, as it is highly sensitive to processing conditions such as temperature and deposition rate during the physical vapor deposition process. Using both all-atom and coarse-grained simulations, we develop and test a framework capable of predicting the molecular ordering of organic materials under varying substrate temperatures and deposition rates. The framework's accuracy is validated by comparing the predicted GSP and birefringence of thin films to experimentally measured values, for a series of TPBi isomers.
Keywords: Molecular Orientation; Giant Surface Potential; Deposition rates; Thin Films