Dresden 2026 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 25: Hybrid, Organic and Perovskite Optoelectronics and Photovoltaics II

CPP 25.3: Talk

Tuesday, March 10, 2026, 12:00–12:15, ZEU/0260

Modeling the ionization potential and electron affinity in organic semiconductors — •Alexey Gudovannyy and Frank Ortmann — Department of Chemistry, TUM School of Natural Sciences, and Atomistic Modeling Center, Munich Data Science Institute, Technical University of Munich, Germany

Ionization potential (IP) and electron affinity (EA) are essential quantities for characterizing and tuning transport properties of organic semiconducting materials. Computational prediction of these properties under realistic conditions of crystalline or polycrystalline forms remains challenging, as it requires a proper description of all interactions within the bulk material environment. In this work, we present an accurate protocol for computing molecular materials' IP and EA values, using computed gas-phase molecular values corrected via an improved multilevel scheme for describing the materials' environment, where an electronic structure is treated explicitly at the microscopic level, while at larger scales, a continuum model is applied. Special significance will be dedicated to the requirement of accurate reference gas-phase calculations, which we carried out within the GW framework and to demonstrating limitations of prevalent Density Functional Theory (DFT) methods, while preserving feasible computational time demands. The main bottleneck of this approach is the need for an experimental or predicted crystal structure. We will also show how to incorporate reliable structure prediction into it, which opens up possibilities for purely in silico materials design.

Keywords: Organic semiconductors; Transport properties; Electronic polarization; Materials design