Table 5 Calculated HOMO–LUMO band gap (EH-L), first singlet excitation energy (Eopt) and exciton binding energies (Eb) of TAZD1-TAZD5.

From: Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study

Compounds

EH–L(eV)

Eopt(eV)

Eb(eV)

TAZD1

2.708

2.269

0.439

TAZD2

2.718

2.277

0.441

TAZD3

2.722

2.279

0.443

TAZD4

2.723

2.282

0.441

TAZD5

2.659

2.237

0.422

  1. Units in eV.
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