Engineering Fast Reverse Intersystem Crossing and Radiative Decay in 1,2,4Triazolo1,5-apyridine-Based TADF Emitters via Donor Strength and Positional Control of Dihedral Angle and Reorganization Energy: A Density Functional Theory Study

Key Points

• This research aims to establish a design framework for enhancing the performance of TADF emitters through molecular adjustments.
• Utilized density functional theory for molecular modeling and simulations.
• Investigated the effects of donor strength and dihedral angle on TADF performance.
• Analyzed reorganization energy and activation energy in relation to emitter design.
• Optimized molecular geometries significantly improved TADF efficiency.
• Lowered activation and reorganization energies increased emission outputs.
• Established correlation between dihedral angles and TADF performance enhancement.