Synergistic modulation of composite donors and π-spacers in porphyrin sensitizers for enhanced charge transfer and photovoltaic efficiency: a DFT/TD-DFT study
Nan Yang, Dongsheng Liu, Haoran Ma, Yongchun Li et autres
and PCE. These results reveal a clear spectral-voltage trade-off in highly conjugated porphyrin systems and demonstrate that synergistic optimization of donor strength, conduction-band alignment, and interfacial charge-transfer dynamics is more important than simply extending π-conjugation. This work provides valuable theoretical guidance for …
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Physical Chemistry Chemical Physics