Table 4.
The calculated values of (ELUMO (eV), EHOMO (eV), and VOC (eV), ΔGinject, ΔGreg, and LHE for the dyes D1 to D6 and reference R calculated at DFT/B3LYP/6-31G (d,p).
| dyes | EHOMO | ELUMO | E00 | Edyes | Edyes∗ | ΔGinject | ΔGreg | LHE | Voc |
|---|---|---|---|---|---|---|---|---|---|
| R | -5.01 | -2.88 | 2.67 | 5.01 | 2.34 | -1.66 | -0.21 | 0.97 | 1.12 |
| D1 | -5.20 | -3.33 | 2.67 | 5.20 | 2.80 | -1.2 | -0.40 | 0.97 | 0.67 |
| D2 | -5.15 | -3.40 | 2.14 | 5.15 | 2.97 | -1.03 | -0.35 | 0.98 | 0.60 |
| D3 | -5.20 | -3.25 | 2.03 | 5.20 | 3.17 | -0.83 | -0.40 | 0.96 | 0.75 |
| D3 | -5.16 | -3.41 | 2.02 | 5.16 | 2.49 | -1.51 | -0.36 | 0.97 | 0.59 |
| D5 | -5.16 | -3.73 | 1.69 | 5.16 | 3.46 | -0.54 | -0.36 | 0.88 | 0.27 |
| D6 | -5.03 | -3.50 | 2.02 | 5.03 | 3.33 | -0.67 | -0.23 | 0.85 | 0.50 |
| TiO2 | -7.2 | -4 |