Detection of Molecular Oxidation States in Dye Sensitized Solar Cells-Relevant Organic Dyes Eosin Y Through Optical UV/Vis Absorption Spectrum Changes
Year: 2026
Type: preprint
Abstract: This study investigates oxidative degradation mechanisms of the non-metallic organic dye Eosin Y in order to examine precisely how they influence the light-harvesting efficiency (LHE) of Dye-Sensitized Solar Cells (DSSCs). Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) computations with ABINIT are used to construct the molecular geometry and electronic configuration of the dye in its neutral form, oxidized adduct state , and oxidized state with excited electron. From the basic Highest Occupied Molecular Orbital (HOMO) to its Lowest Unoccupied Molecular Orbital (LUMO) energy gaps and Ultraviolet-Visible (UV/Vis) absorbance spectra obtained from the computations, it is evident that both photo-oxidation and oxygen addition render the molecule inactive, resulting in up to 90% reduction in extinction coefficient and near disappearance of the visible absorption spectrum. In summary, this project provides a molecular-level interpretation of the efficiency reduction experienced in organic DSSCs due to oxidative degradation.
Source: ChemRxiv
Author: Alibek Kadralinov
Language: English
Field: Energy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7214720842