Quercetin-based donor-π-acceptor organic dyes for a dye-sensitized solar cell: A DFT and TD-DFT study

摘要

We are designed eight novel organic dyes with D-π-A. These colors comprise of electron-benefactor (quercetin) and electron-acceptor/securing (cyanoacrylic) associated by the n-conjugated linker as an electron spacer. By utilizing the thickness useful hypothesis (DFT) and time-subordinate DFT (TD-DFT) techniques with B3LYP utilitarian and 6-31G(d,p) premise set to examine some natural atoms by considering the retention range, the electronic states change, electronical properties, and the scope of the ingestion range. The improvement of the quercetin color is finished by the diverse linker expansion and same electron-acceptor where the assimilation gets higher than that of the first color and furthermore the vitality progress becomes lower in the DSSCs that utilization TiO_2 as a gatherer charge. Was concentrate additionally the impact of Ti(OH)_4 on these colors. The vitality holes of these planned colors (inside 2.25-3.35 eV) are littler than that of quercetin color. Our outcomes are valuable for a superior comprehension of the structure rule of quercetin based natural colors for future DSSDs.