Figure 3

(a,b) Density of states (DOS) for the amorphous CBP system calculated for (a) the site energy with intramolecular effect (without considering intermolecular interactions), \({\epsilon }_{i}^{{\rm{H}}-p}\) or \({\epsilon }_{i}^{{\rm{L}}+p}\), which corresponds to MO energy, and (b) the site energy with both intra- and intermolecular interactions, \({E}_{i}^{{\rm{H}}-p}={\rm{\Delta }}{\epsilon }_{i}-{\epsilon }_{i}^{{\rm{H}}-p}\) or \({E}_{i}^{{\rm{L}}+p}={\rm{\Delta }}{\epsilon }_{i}+{\epsilon }_{i}^{{\rm{L}}+p}\). A Gaussian broadening of 25 meV was applied. The PDOS for HOMO to HOMO−7 and LUMO to LUMO+7 are also shown. Total DOS is plotted as a superposition of the PDOS for the eight-MOs. \({\epsilon }_{i}^{{\rm{H}}}\), \({\epsilon }_{i}^{{\rm{L}}}\), \({E}_{i}^{{\rm{H}}}\), and \({E}_{i}^{{\rm{L}}}\) denote the peak energies of the PDOS for HOMO or LUMO of the corresponding cases. The energies are represented as relative values to the respective peak energies, \({\epsilon }_{i}^{{\rm{H}}}\), \({\epsilon }_{i}^{{\rm{L}}}\), \({E}_{i}^{{\rm{H}}}\), and \({E}_{i}^{{\rm{L}}}\). (c) Probability densities of electronic coupling \(|{H}_{ij}^{pq}|\), \(p(|{H}_{ij}^{pq}|)\), for the cases in which one-, two-, four-, and eight-MOs were included.