UC Davis and Max Planck Institute for Polymer Research Modeling Could Accelerate Organic Semiconductor Design

en.Wedoany.com Reported - Researchers at the University of California, Davis, and the Max Planck Institute for Polymer Research in Germany have developed a new computational modeling framework that could help chemical engineers rapidly identify and optimize organic semiconductor materials for use in organic light-emitting diodes (OLEDs) and flexible electronics.

Charge transport in organic semiconductors is influenced by molecular structure and electronic behavior, and traditional modeling methods typically assign the same electronic properties to an entire class of atoms. The newly developed model examines the local environment around individual atoms and simulates changes in molecular polarization as atoms interact with their surroundings, with the research team reporting higher accuracy than traditional methods.

The model can also simulate neutral, charged, and excited states of molecules, allowing researchers to examine conditions relevant to electronic device operation. Combined with machine learning, the framework can predict the properties of new molecules before they are synthesized, potentially reducing the number of materials that need to be experimentally produced and tested.

The framework was developed by Toulik Maitra, a chemical engineering doctoral student at UC Davis, during a six-month exchange at the Max Planck Institute for Polymer Research. He is currently applying the related modeling techniques to research on OLED organic semiconductor materials, including thermally activated delayed fluorescence (TADF) emitters and high-mobility molecules.

This work could help researchers explore organic alternatives to OLED materials that rely on rare metals such as iridium and platinum. TADF materials can achieve comparable performance using organic molecules.

An early version of the research has been posted on the arXiv platform, and the international team is preparing for peer review. Next steps include continuing to apply the modeling approach to organic semiconductor research and expanding into areas such as device performance and vibrational analysis.