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The fluorescent molecules utilizing hybridized local and charge-transfer (HLCT) state as potential organic light-emitting diodes materials attract extensive attention due to their high exciton utilization. In this work, we have performed the density functional theory method on three HLCT-state molecules to investigate their excited-state potential energy surface (PES). The calculated results indicate the T 1  and T 2  energy gap is quite large, and the T 2  is very close to S 1  in the energy level. The large gap is beneficial for inhibiting the internal conversion between T 1  and T 2 , and quite closed S 1  and T 2  energies are favor for activating the T 2  → S 1  reverse intersystem crossing path. However, considering the singlet excited-state PES by twisting the triphenylamine (TPA) or diphenylamine (PA) group, it can be found that the TPA or PA group almost has no influence on T 1  and T 2  energy levels. However, the plots of S 1  PES display two kinds of results that the S 1  emissive state is dominated by charge-transfer (CT) or HLCT state. The CT emission state formation would decrease the S 1  energy level, enlarge the S 1  and T 2  gap, and impair the triplet exciton utilization. Therefore, understanding the relationship between the S 1  PES and molecular structures is important for designing high-performance luminescent materials utilizing HLCT state.

Effect of hybridized local and charge transfer molecules rotation in excited state on exciton utilization