A theoretical investigation of thermally activated delayed fluorescent palladium(<scp>ii</scp>) complexes for organic light emitting diodes

It is of great importance and worth making efforts to shed light on the structure-property relationship and microscopic mechanism of thermally activated delayed fluorescence (TADF) emitters with high quantum yield by high-precision theoretical investigation. Here, we perform a detailed computational investigation to briefly elaborate the structure-TADF performance relationship and luminescence mechanism of the high efficiency of recently designed TADF emitter palladium(II) complexes named Pd1 and Pd2. The Pd(II) complexes show a high decay rate of S₁ → S₀, effective reverse intersystem crossing (RISC), and good relative stability of the T₁ state, which could be responsible for their excellent TADF performance in experiments.