TCNE/TCNQ engineering of benzothiadiazole–triphenylamine co-modified β-functionalized porphyrins for advancing their optoelectronic and solar cell properties

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Abstract
DFT/TD-DFT calculations demonstrate that TCNE/TCNQ post-functionalization of β-porphyrins (PD1–PD4) enhances intramolecular charge transfer, broadens the absorption region, narrows the band gap, and yields the highest predicted PCE (∼12.8%) for PD4.

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