Xiuwen Zhou

Modelling the light-emitting molecules/materials

Organic light-emitting diodes (OLEDs) are widely viewed as the basis for next generation displays and lighting. However, to apply this technology widely and for it to reach its full potential, improvements in the emission efficiency and device lifetime are vital. So far, the development of blue, and especially deep blue light-emitting materials (emitters) in OLEDs has progressed relatively slowly. Therefore being able to predict the key photophysical properties prior to the chemical synthesis and measurement of properties is of crucial importance for the discovery of new highly efficient blue emitters. In this project you will develop supercomputer modeling strategies for the design of new emitters in OLEDs. You will apply state-of-the-art molecular simulation methods, e.g., electronic structure methods based on density functional theory, big-data approach and multi-scale simulation methods. This project is particularly suitable for students interested in the challenges at the interface of physics and chemistry.