Theoretical insights into site-specific heavy-atom effects on MR-TADF emitters: modulation of spin–orbit coupling and color purity
Key Points
This research investigates how the placement of heavy atoms affects color purity and spin–orbit coupling in MR-TADF emitters.
Theoretical analysis of heavy-atom effects
Evaluation of spin-orbit coupling variations
Assessment of color purity changes
Heavy atoms influence spin-orbit coupling negatively
Site-specific placements show differing effects on color purity
Antagonistic relationships between heavy atoms and desired optical properties
Abstract
In multi-resonance thermally activated delayed fluorescence (MR-TADF) materials, the introduction site of heavy atoms exhibits an antagonistic effect on color purity and spin–orbit coupling.