Dresden 2026 – scientific programme
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DS: Fachverband Dünne Schichten
DS 8: Transport Properties
DS 8.4: Talk
Tuesday, March 10, 2026, 15:00–15:15, REC/B214
Multiscale Simulation of Charge Transport Across Grain Boundaries in Organic Polycrystalline Thin-Film Semiconductors — •Junior-Wilfried Tadjeugue-Nangmo1,2 and Harald Oberhofer1,2 — 1University of Bayreuth — 2Bavarian Center for Battery Technology, Bayreuth, Germany
Grain boundaries (GBs) are known to critically limit charge carrier mobility in organic polycrystalline semiconductors as already used in e.g. organic field effect transistors. In our contribution, we address Technologies with a multiscale computational framework that correlates a GB’s morphology with its influence on the charge transport properties. Our approach is, at its core, based on phase-field simulations of grain growth to generate realistic GB networks. Electronic structure calculations then reveal deep trap states and significant energetic disorder at the GB, leading to substantial injection barriers. Charge transfer rates across GBs are then calculated from a hopping model which are finally fed into kinetic Monte Carlo (KMC) simulations to demonstrate the device level influence of GBs. They elucidate the fundamental role of grain boundaries in limiting charge transport and provide critical guidelines for the development of future high-performance organic electronics devices.
Keywords: Charge Transport; Thin-Film; Phase-field; Grain boundaries; KMC