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

alone is insufficient to ensure efficient TADF performance. Overall, this study offers a comprehensive design framework for developing high-performance TP-based TADF emitters for potential organic light-emitting diode applications through synergistic optimization of molecular geometry, reorganization energy, and activation energy.