A theoretical design of two-dimensional thermally activated delayed fluorescence material

Organic light-emitting diodes (OLEDs) have attracted great interest for display and lighting applications. Now, Thermally Activated Delayed Fluorescence (TADF) based OLEDs may possess a nearly 100% internal quantum efficiency. In this work, a two-dimentional TADF material is designed based on multiple resonance (MR) effect and density functional theory (DFT) grid search of the potential energy surface (PES) at an optimum interlayer distance. An energy barrier of 0.2 eV is observed between singlet and triplet state. The projected band structure by DFT shows the distribution of donor and acceptor. The quasipartical band structure and exciton wavefunctions simulated by GW approximation and the Bethe-Salpeter equation is reported.