Abstract
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.