A theoretical investigation of benzothiadiazole derivatives for high efficiency OLEDs

Abstract It is of great importance and worthy of efforts to give a clear structure–property relationship and microscopic mechanism of fluorescence emitters with high quantum yield. In this work, we perform a detailed computational investigation to give an explanation to the high efficiency of a fluorescence emitter XBTD‐NPh based TADF sensitized fluorescence (TSF) OLEDs, and construct a symmetry structure DSBNA‐BTD. Theoretical calculations show that XBTD‐NPh is a long‐time phosphorescent material at 77 K and TADF is attributed to the RISC of T 1 to S 1 state. For DSBNA‐BTD, excitons arrived at T 1 state comes to a large rate of nonradiatively path to the ground state, meaning it is may not be an efficient TADF molecule. For both molecules, the fast IC between T 2 and T 1 state results in that the hot exciton channel T 1 ‐T n ‐S 1 makes no contribution to the TADF.