Detection of Molecular Oxidation States in Dye Sensitized Solar Cells-Relevant Organic Dyes Eosin Y Through Optical UV/Vis Absorption Spectrum Changes
- 1Kostanay Bilim Innovation Boarding School Lyceum for gifted children
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.
Related
- Visible light-induced single bond rotation in azoarenes triggered by self-sensitized oxidation
- Beyond Panchromatic Absorption: Deciphering the Excited-State Maze from Light Absorption to Photocatalysis in Dye-Sensitized MOFs
- Density Functional Theory Bond Dissociation Energies of Model Compounds Relevant to LDL Oxidation: Bis-Allylic C–H, Phenolic O–H and Hydroperoxide O–H Bonds
- Density Functional Theory Bond Dissociation Energies of Model Compounds Relevant to LDL Oxidation: Bis-Allylic C–H, Phenolic O–H and Hydroperoxide O–H Bonds
- Impact of ethanol on odor detection thresholds relevant to No- and Low-Alcohol (NoLo) wines: a combined sensory and computational approach in simplified static hydroalcoholic model wine
BibTeX
@misc{kadralinov2026detection,
title = {{Detection of Molecular Oxidation States in Dye Sensitized Solar Cells-Relevant Organic Dyes Eosin Y Through Optical UV/Vis Absorption Spectrum Changes}},
author = {Alibek Kadralinov},
howpublished = {ChemRxiv},
year = {2026},
month = sep,
doi = {10.26434/chemrxiv.15009628/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009628/v1},
note = {CC BY-NC},
}
RIS
TY - UNPB
TI - Detection of Molecular Oxidation States in Dye Sensitized Solar Cells-Relevant Organic Dyes Eosin Y Through Optical UV/Vis Absorption Spectrum Changes
AU - Alibek Kadralinov
PY - 2026
DA - 2026/09/29
PB - ChemRxiv
DO - 10.26434/chemrxiv.15009628/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009628/v1
AB - 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.
ER -