The development of highly efficient Quantum dots-based Dye Sensitized Solar Cells (DSSCs) capable of absorbing a broader spectrum of solar light has garnered significant interest. In these systems, the proper selection of sensitizers plays a crucial role. Consequently, the exploration of highly efficient, cost effective and non-toxic sensitizer options has led to a growing focus on natural dyes. In this study, we investigated the credibility of natural dyes Beta Vulgaris, Ixora coccinea and Butea monosperma were explored as potential sensitizer in a Cadmium Sulphide (CdS) quantum dots-based system. Moreover, the effect of Citrus Limon Extract (CLE) as a capping agent through X-ray Photoelectron Spectroscopy (XPS) and Electron Paramagnetic Resonance (EPR) analyses. A Density Functional Theory (DFT) model was also presented to explore the charge accumulation on CdS surface due capping action. Quenching mechanism of CLE-CdS with different dyes under various irradiation conditions was studied and their mechanism were defined. Lastly, our finding demonstrates the effect of H-aggerated dye on CLE-CdS, indicating its potential in increasing solar light absorption.