Table 1 Assessments of energy gaps for the PPHR and PPH1-PPH8 compounds.

From: A DFT based insights for molecular designing of pyridine dipyrrolide core with benzodithiophene-based acceptors for organic solar cells

Compounds

EHOMO

ELUMO

Egap

PPHR

−5.318

−1.227

4.091

PPH1

−5.743

−3.066

2.677

PPH2

−5.843

−3.238

2.605

PPH3

−5.871

−3.281

2.590

PPH4

−6.105

−3.637

2.468

PPH5

−6.107

−3.564

2.543

PPH6

−5.973

−3.423

2.550

PPH7

−6.051

−3.560

2.491

PPH8

−5.869

−3.208

2.661

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