Enhancing Efficiency of Dye Sensitized Solar Cells by Coinage Metal Doping of Cyanidin-Silver Trimer Hybrids at TiO 2 Support Based on Theoretical Study.

Identification of a natural-based sensitizer with optimal stability and efficiency for dye-sensitized solar cell (DSSC) application remains a challenging task. Previously, we proposed a new class of sensitizers based on bio-nano hybrids. These systems composed of natural cyanidin dyes interacting with silver nanoclusters (NCs) have demonstrated enhanced opto-electronic and photovoltaic properties. In this study, we explore the doping of silver nanocluster within a cyanidin-Ag 3 hybrid employing Density Functional Theory (DFT) and its time-dependent counterpart (TDDFT). Specifically, we investigate the influence of coinage metal atoms (Au and Cu) on the properties of the cyanidin-Ag 3 system. Our findings suggest that cyanidin-Ag 2 Au and cyanidin-AgAuCu emerge as the most promising candidates for improved light harvesting efficiency, increased two-photon absorption, and strong coupling to the TiO 2 surface. These theoretical predictions suggest the viability of replacing larger silver NCs with heterometallic trimers such as Ag 2 Au or AgAuCu, presenting new avenues for utilizing bio-nano hybrids at the surface for DSSC application.