Computational Photochemistry Lab
Research Overview
THEORY AND MODELING OF PHOTOCHEMISTRY
Research in our group focuses on modeling the excited states, photophysical and photochemical processes of organic and inorganic molecular systems. The goal is to understand and rationalize the complex excited state kinetics over a wide variety of time scales at a molecular level. To this end, we combine ab initio electronic structure theory and Density Functional Theory with diverse excited state decay rate formalisms and reaction dynamics methods. We are especially interested in achieving a sophisticated understanding of photochemical reactivity and of complex photochemical events. Our final aim is to contribute in the design of the next generation of photoluminescence sensors and switches and photofunctional molecular materials for solar cells, photocatalysis and organic light-emitting diodes.
Our most recent contributions focus on developing, implementing and applying theoretical tools expanding the state-of-the-art
modelling toolset for photochemistry, with an emphasis on tools enabling the prediction of photochemical
properties and photoreactivity at longer timescales, i.e., beyond the picosecond scale.
MODELING ORGANIC LIGHT-EMITTING DIODES (OLEDs)
Producing light with low energy consumption and low production costs is of vital importance for the display and lighting industries and to exploit energy resources more efficiently. Therefore, countless academic and industrial efforts are dedicated to reach long-lasting and high-performing OLEDs. Our research focuses on the modeling and design of host and emissive molecular materials for OLEDs at the first-principles level. Our bottom-up cross-disciplinary approach involves a combination of quantum chemical and molecular modelling tools, excited state kinetic modeling and cheminformatics & machine learning approaches. To showcase our research on OLEDs, we have recently provided a general approach to compute phosphorescent efficiency, and we have disclosed relevant degradation mechanisms of emissive molecular materials upon OLED operation. Our final aim is to overcome the critical challenges in developing efficient and stable materials for OLEDs, with a particular emphasis on blue-emitting molecular materials.
MODELING ORGANIC SEMICONDUCTORS AND THEIR LIGHT-MATTER INTERACTIONS
In our lab we atomistically model from first principles organic semiconductor materials with multiscale approaches. We are specially interested in modeling organic thermoelectric (OTE) materials, their charge-carrier transport and thermal transport along with their thermoelectric figure of merit. In addition, we model photoresists and their light-matter interactions, with an emphasis on unraveling their chemical degradation upon extreme ultra-violet (EUV) exposure.
Funding Sources
FWO
Research Foundation Flanders
KU Leuven
Katholic University Leuven
VSC
Flemish supercomputer center
MISTI
MIT International Science and Technology initiatives