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

Abstract

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.