For the DPND6 aggregate, as shown in Fig. , the excitonic couplings (V ex ) of the nearest neighbor for energy transfer are about 59 meV, and the second-nearest-neighboring couplings are about 10 meV which cannot be ignored. The exciton dissociation from the LE state to the CT state has two channels, according to electron or hole transfer to the neighbor monomer. The exciton dissociation couplings in terms of the hole transfer (t h ) are about 38 meV, obviously larger than those in terms of electron transfer (t e ). Interestingly, the hole transfer couplings from the CT state to the CS state are about 50 meV, only slightly larger than those from the LE state to the CT state. From the quasi-diabatic energy alignments, it is found that the CT-state energies (E CT ) from the hole transfer are slightly (0.15 eV) higher than those of LE states. Moreover, we can obtain that all CS-state energies are 1.0 eV higher than LE-state energies (E LE ). The above data manifest that the DPND6 aggregate has a H-type aggregation property and long-range excitation energy transfer cannot be ignored. The exciton dissociation easily occurs via the hole transfer, thus DPND6 should be a good donor candidate because the hole transfer coupling is obviously larger than electron transfer integral. However, the CS-state energies are too high compared with LE-state energies, and the free electron and hole are thus hardly generated from LE states.