Table 1.
Polymer |
EHOMO (eV) |
ELUMO (eV) |
Egec (eV) |
Egopt (eV) |
λonset (nm) |
EgDFT (eV) |
Carrier Mobility (10−5 cm2 v−1 s−1) |
---|---|---|---|---|---|---|---|
P1 | −5.77 | −3.21 | 2.56 | 2.02 | 613 | 2.50 | 3.48 |
P2 | −5.78 | −3.28 | 2.50 | 2.00 | 617 | 2.40 | 13.35 |
P3 | −5.77 | −3.49 | 2.28 | 1.70 | 730 | 2.10 | 354 |
Egec: Electrochemical band gap. Egopt: Optical band gap.λonset: Onset wavelength of the maximum absorption wavelength. EHOMO = −(Eox – E1/2 (Fc/Fc+)) eV+ (−5.39 eV), ELUMO = − (Ered – E1/2 (Fc/Fc+)) eV + (−5.39 eV), Egec = ELUMO – EHOMO, (Assuming that the formal potential of ferrocene is at 0.40 V versus SCE and that 0.24 V vs. NHE corresponds to 0.0 V vs. SCE, then the calibration value for ferrocene is −5.39 eV) [38].