Theoretical insight into the interaction between Gallium Di-Corrole dyes and iodine in dye-sensitized solar cells (DSCs)

•Various of adsorption sites of 2-10-B1 dye for iodine species have been explored.•The most stable adsorption is the center Ga atom for I−, −I2I2− and −I3I3−.•The charge separation of 2-10-B1 dye has been further improved.•The spectrum of 2-10-B1 dye was broadened and red-shifted.•Partial charge of these iodine ions has been transferred to the dye.

The effects of iodine species on the performance of Gallium Di-Corrole (2-10-B1) dye in dye-sensitized solar cells have been investigated by density functional theory calculations. Calculations show that there are strong interactions between iodine (I−, −I2I2− or −I3I3−) and 2-10-B1 dye, but weak interaction between iodine molecule (I2) and the dye. For these iodine ions, the most stable adsorption site of 2-10-B1 dye is the center metal Ga. When an iodine ion is adsorbed on Ga atom of 2-10-B1 dye, the charge of the dye is better separated. Moreover, partial negative charge of iodine ion is transferred to the dye to facilitate the dye regeneration. And the absorption spectrum of the dye is broadened and red-shifted.

Graphical abstractCalculations show that there are strong interactions between iodine (I−, −I2I2− and I3) and 2-10-B1 dye, the most stable adsorption site of 2-10-B1 dye is on the center metal Ga. And the absorption spectrum of the dye was broadened and red-shifted.Figure optionsDownload full-size imageDownload as PowerPoint slide