Data for: QTAIM for photovoltaics

Predicted promising benzothiadiazole dyes, computed QTAIM electronic properties influencing photovoltaics (charges of the N2 and N5 atomic basins (QN2 and QN5) of the BTD system, the ratio of sulfur sixth-order electron overlaps to the sulfur isodensity surface area - Ro6S_SS, the ratio of the summary isodensity surface area of hydrogens to the summary volume of hydrogens - SH_VH) and expected photovoltaic performances of DSSCs (Jsc, Voc, η). Recommended fabrication details: 0.1 m LiI, 0.05 m I2, 0.6 m DMPII (or DMII, BMII, PMII), and 0.5 m TBP in dehydrated acetonitrile, the TiO2 photoelectrode soaked in the 0.3 mM dye solutions during 24 hours, the use of CDCA (least 10 mM and higher); the use of alcohols or binary alcohols containing solvents (CHCl3:C2H5OH, acetonitrile:CH3OH, acetonitrile:tBuOH) for the photoelectrode immersion in the dye solution. GuNCS has a positive effect on the performances.