Theoretical study on molecular design and optoelectronic properties of HLCT states based on naphthalenebis[2,3-d]thiadiazole emission centers

Abstract

In the OLED field, HLCT luminescent materials have become a research focus due to their high exciton utilization achieved through high-energy-level hot exciton RISC. This study first explored the optoelectronic properties of three D-A-D type HLCT molecules, followed by the design of four novel molecules and their optoelectronic performance analysis via multiscale calculations. The findings reveal that: Nz centers ensure the T₁-T₂ gap，thiophene bridges enhance fluorescence, extended π-skeletons promote aggregation-induced emission These insights provide innovative design strategies for highly efficient red HLCT materials.