Table 5 Computed HOMO–LUMO energy gap EH–L, Eopt, first singlet excitation energies, and the exciton binding energies (Eb).

From: Molecular engineering with benzothiophene based bracing units to improve the photovoltaic properties of the naphthalene core based chromophores

Compounds

EH–L

Eopt

Eb

PTR

2.267

1.824

0.443

PT1

2.235

1.810

0.425

PT2

2.224

1.788

0.436

PT3

2.222

1.730

0.492

PT4

2.200

1.726

0.474

PT5

2.137

1.769

0.368

PT6

2.169

1.725

0.444

PT7

2.217

1.742

0.475

  1. Units in eV.
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