Table 5. Calculated Values of the Frontier Orbitals HOMO (H) and LUMO (L) Energies which Constitute the Photoactivated Material with the Respective Estimation (HEst and LEst), Energy Gap ΔEg, and Energy of the Exciton Driving Force ΔE (in eV) for Exciton Dissociation in Toluene and Methanol.
| molecule | HOMODFT | LUMODFT | HOMOEst | LUMOEst | ΔEg | ΔE |
|---|---|---|---|---|---|---|
| toluene | ||||||
| BDP-Is | –5.51 | –3.28 | –5.667 | –3.820 | 1.846 | 0.388 |
| BDP-Pyr | –5.47 | –3.14 | –5.640 | –3.725 | 1.914 | 0.483 |
| B2-Is | –5.10 | –3.27 | –5.388 | –3.814 | 1.574 | 0.394 |
| B2-Pyr | –5.08 | –3.12 | –5.374 | –3.712 | 1.663 | 0.496 |
| PCBM | –5.91 | –3.85 | –5.939 | –4.208 | 1.731 | N.A. |
| methanol | ||||||
| BDP-Is | –5.58 | –3.20 | –5.714 | –3.766 | 1.948 | 0.442 |
| BDP-Pyr | –5.55 | –3.10 | –5.694 | –3.698 | 1.996 | 0.510 |
| B2-Is | –5.21 | –3.17 | –5.463 | –3.746 | 1.717 | 0.462 |
| B2-Pyr | –5.20 | –3.06 | –5.456 | –3.671 | 1.785 | 0.537 |