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Designing Push–Pull Porphyrins for Efficient Dye-Sensitized Solar Cells

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journal contribution
posted on 20.06.2018, 00:00 by Z. Parsa, S. Shahab Naghavi, N. Safari
Over the past decade, tremendous effort has been made to improve the light-harvesting ability of push–pull porphyrin dyes. Despite notable success achieved in this direction, push–pull porphyrin dyes still suffer from a poor light-harvesting efficiency owing to the lack of absorption between the Soret and Q-bands. To tackle this issue, here we design a series of push–pull porphyrin dyes with anchoring groups either at meso- or β-position using calculations based on first-principles time-dependent density functional theory. In contrast to the common perception, we find that porphyrin dyes bearing an electron-donor at the meso-position and an electron-acceptor at the β-position produce an additional extended band between the Soret and Q-bands appearing at around 500 nm due to S0 → S3 excitation, leading to a much higher light-harvesting performances compared to meso- and β-disubstituted ones. In addition, changing the π-conjugated linker at the acceptor site from ethylene linker (CC) to acetylene linker (CC) further improves the light-harvesting ability of meso-β-porphyrin dyes, making them promising candidates for dye-sensitized solar cell application.