Dresden 2026 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 15: Organic Semiconductors: Optics and Photonics

HL 15.8: Talk

Tuesday, March 10, 2026, 11:30–11:45, POT/0006

Exploring Molecular Stability in Organic Solar Cells: A Combined DFT and ML Approach — •Muhammad Waqas and Harald Oberhofer — Chair for Theoretical Physics VII and Bavarian Center for Battery Technologies, University of Bayreuth

The stability of organic solar cells (OSCs) remains a significant challenge in the field. In this work, we present a data-driven approach that integrates density functional theory (DFT) and machine learning (ML) to identify molecular parameters that influence device stability. For this purpose, we compute different optical and electronic parameters by using DFT and time-dependent DFT and check their influence on the lifetime (T80) of OSCs. The first step is to collect lifetime data from the already published literature for different OSC materials. The second step involves DFT and TD-DFT calculations for the selected molecules, thereby generating a dataset. This dataset serves as a foundation for training the ML models. Based on the DFT-generated data, we train ML models that can help us recognise the most influential parameters that affect the stability of OSCs. Furthermore, based on the insights gained from the ML models, we can explore the chemical space to find other molecules that can be used to prepare more stable devices.

Keywords: Stability of Organic solar cells; optoelectronic properties; Surrogate modelling