Table 3. Theoretical and Experimental HOMO, LUMO, and Band Gap Values of Different Polymers.
| theoretical
studya |
experimental
study |
|||||||
|---|---|---|---|---|---|---|---|---|
| polymer | HOMO (eV) | LUMO (eV) | Eg | Eoxonset (V) | Ered (V) | HOMO (eV) | LUMO (eV) | Egec (eV) |
| P1 | –5.01 | –2.92 | 2.09 | 1.17 | –0.62 | –5.88 | –4.08 | 1.8 |
| P2 | –4.91 | –2.94 | 1.97 | 1.2 | –0.62 | –5.91 | –4.09 | 1.82 |
| P3 | –4.91 | –2.93 | 1.97 | 1.16 | –0.60 | –5.87 | –4.11 | 1.76 |
| P4 | –4.90 | –2.95 | 1.95 | 1.15 | –0.69 | –5.86 | –4.02 | 1.84 |
| P5 | –4.89 | –2.93 | 1.95 | 0.94 | –0.60 | –5.68 | –4.11 | 1.54 |
a
Taking into account of one repeating unit.