Virtual Design of Materials of Organic Semiconductor Materials

Organic semiconductors play an important role in many existing optoelectronic applications such as organic light emitting diodes (OLEDs) for high-contrast, low-power display applications or light-harvesting for stand-alone and mobile applications. They provide the opportunity to fill gaps in as-of-yet challenging applications, such as novel building integrated photovoltaics, sensing applications for the internet of things and versatile and formable light sources. They stand out by lowest fabrication energies and are free of critical commodities. Their versatile nature allows the tailoring of optoelectronic properties for novel applications. In order to optimize organic semiconductors, their microstructure and electronic properties must be controlled. In many applications, multi-component organic semiconductors play an important role, e.g. for light-emitting or light-harvesting layers or likewise for (electrically doped) charge carrier transport layers in organic solar cells, perovskite solar cells and OLEDs. This project aims to design novel semiconductors and combinations thereof to be used in multi-component material systems. We will develop methods to predict the materials properties as well as their synthetic accessibility. Material candidates will be synthesized and characterized towards their usability in organic and hybrid semiconductor devices, eventually verifying the theoretical results by experimental proof, closing the loop in materials design.
This project is a multi-disciplinary collaboration between theoretic physicists for materials modelling and prediction of properties (AG Wenzel), chemists for high-throughput and automated materials synthesis (AG Jung) and device engineering for properties verification and application implementation (AG Colsmann).