Characterization of High-Performance Organic Dyes for Dye-Sensitized Solar Cell: A DFT/TDDFT Study

Dye-sensitized solar cell (DSSC) is currently a promising technology that makes solar energy efficient and cost-effective to harness. In DSSC, metal free dyes, such indoline-containing D149 and D205, are proved to be potential alternatives for traditional metal organic dyes. In this work, a DFT/TDDFT characterization for D149 and D205 were carried out using different functionals, including B3LYP, MPW1K, CAM-B3LYP and PBE0. Three different conformers for D149 and four different conformers for D205 were identified and calculated in vacuum. The performance of different functionals on calculating the maximum absorbance of the dyes in vacuum and five common solvents (acetonitrile, chloroform, ethanol, methanol, and THF) were examined and compared to determine the suitable computational setting for predicting properties of these two dyes. Furthermore, deprotonated D149 and D205 in solvents were also considered, and the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were calculated, which elucidates the substitution effect on the rhodanine ring of D149 and D205 dyes on their efficiency. Finally, D149 and D205 molecules were confirmed to be firmly anchored on ZnO surface by periodic DFT calculations. These results would shed light on the design of new highly efficiency metal-free dyes.

Efficient and Selectable Production of Reactive Species Using a Nanosecond Pulsed Discharge in Gas Bubbles in Liquid

A plasma gas bubble-in-liquid method for high production of selectable reactive species using a nanosecond pulse generator has been developed. The gas of choice is fed through a hollow needle in a point-to-plate bubble discharge, enabling improved selection of reactive species. The increased interface reactions, between the gas-plasma and water through bubbles, give higher productivity. H₂O₂ was the predominant species produced using Ar plasma, while predominantly  and NO₂ were generated using air plasma, in good agreement with the observed emission spectra. This method has nearly 100% selectivity for H₂O₂, with seven times higher production, and 92% selectivity for , with nearly twice the production, compared with a plasma above the water.