Advanced High-Throughput Rational Design of Porphyrin-Sensitized Solar Cells Using Interpretable Machine Learning.

Accurately predicting the power conversion efficiency (PCE) in dye-sensitized solar cells (DSSCs) represents a crucial challenge, one that is pivotal for the high throughput rational design and screening of promising dye sensitizers. This study presents precise, predictive, and interpretable machine learning (ML) models specifically designed for Zn-porphyrin-sensitized solar cells. The model leverages theoretically computable, effective, and reusable molecular descriptors (MDs) to address this challenge.

Porphyrin sensitizers with π-extended pull units for dye-sensitized solar cells.

New π-extended porphyrin dyes YD26-YD29 with long alkoxyl chains at the ortho positions of the meso-phenyls, and meta di-tert-butylphenyl-substituted porphyrins YD12-CN, and YD13-CN were synthesized for dye-sensitized solar cells, and their optical, electrochemical and photovoltaic properties were investigated and compared with those of YD12 and YD13. The absorption spectra of YD26-YD29 showed a slight red shift of Soret bands and blue shift of Q bands as compared to the meta-substituted porphyrins due to the electron-donating effects of dioctyloxy substituents at the ortho-positions of the meso-phenyl rings. Replacement of the carboxyl with a cyanoacrylic acid as the anchoring group results in significant broadening and red shifts of the absorptions, which is due to the strong electronic coupling between the pull unit and the porphyrin ring facilitated by the C≡C triple bond.

The influence of electron injection and charge recombination kinetics on the performance of porphyrin-sensitized solar cells: effects of the 4-tert-butylpyridine additive.

The effects of the 4-tert-butylpyridine (TBP) additive in the electrolyte on photovoltaic performance of two push-pull porphyrin sensitizers (YD12 and YD12CN) were examined. Addition of TBP significantly increased the open-circuit voltage (VOC) for YD12 (from 550 to 729 mV) but it was to a lesser extent for YD12CN (from 544 to 636 mV); adding TBP also had the effect of reducing the short-circuit current density (JSC) slightly for YD12 (from 17.65 to 17.