Here, we employed monomer structures to calculate the E DF T gap values at the B3LYP level, denoted as E monomer gap . As shown in Figure , E monomer gap show no linear relationship with E exp gap of the corresponding CPs, as evidenced by a markedly low R 2 value of 0.15. This weak correlation is attributed to both the intrinsic limitations of the DFT method for predicting optical gaps and the inadequacy of monomer models in accurately representing the properties of CPs.