Effect of and#960; spacers configurations in organic dyes for dye sensitized solar cell applications density functional theory approach

Abstract

Plenty of research and developments are in progress based on third-generation solar cells. Among the third-generation solar technologies, Dye-sensitized solar cell (DSSC) plays a huge role in developing pollution-free and cost-efficient photovoltaic devices and it has attracted the significant attention of researchers. The typical DSSCs are primarily composed of dye, photoanode, electrolyte, and the counter electrode. Among them, the sensitizer plays a crucial role in photon harvesting as well as the overall photon-to-current conversion efficiency. The search for an optimum sensitizer with greater efficiency is very challenging in organic dye-based DSSC. Presently, ruthenium (Ru) polypyridyl complexes have been widely used in DSSC. However, the environmental pollution and complexity of the synthesis process and its less availability have limited their applications. Organic dyes have the potential to replace the high cost and less abundant Ru-complexes due to their flexibility in design, higher molar extinction coefficient, and low cost of production. newlineA lot of research activities have been made with metal-free organic sensitizers for improving the performance of DSSC. The expensive and time-consuming experiments can be avoided with the help of computational screening of potential organic sensitizers and it is considered as one of the important strategies to identify the promising properties of photosensitizers for DSSC. Quantum chemical calculations are highly useful in accelerating the discovery of new dye sensitizers for DSSC. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) are considered an efficient tool in analyzing the electronic and optical properties of the desired chemical structure. Thus, these quantum chemical calculations are useful in analyzing the electronic structure, absorption characteristics, and charge transfer properties of the desired molecular structure. newline newline