Understanding Excited State Property with Density Functional Theory Approach

Using density functional theory based approaches to understand the nature of excited state for metal complex. With the consideration of spin orbital coupling, to calculate the radiative and non-radiative decay rate from the singlet and triplet excited state to ground state, to evaluate the intersystem crossing rate and reverse intersystem crossing rate, and finally give out the quantum efficiency for the theoretically designed luminescent metal complexes. The current project will cover (but is not limited to) the following aspects: a) try to understand the thermal activated delayed fluorescence (TADF) for at least three Cu-metal complexes. b) try to understand the differences of quantum efficiency for several Pt-metal complexes, figure out the exact excited state decay pathway.