Speaker
Description
Dye-sensitized solar cells (DSSCs) have emerged as promising low-cost alternatives to conventional photovoltaic technologies, in which device efficiency is largely determined by interactions between dye molecules and semiconductor surfaces. In this study, the adsorption behavior of a croconate dye on the brookite TiO₂ (210) surface was investigated using density functional theory (DFT) to evaluate its potential for DSSC applications.
The results indicate that the dye forms stable adsorption configurations on the TiO₂ (210) surface via its anchoring groups, with adsorption energies of approximately 3.9 eV, confirming strong dye–surface binding. Dye adsorption significantly modifies the electronic properties of the TiO₂ surface and enhances electronic coupling at the dye–semiconductor interface. Frontier molecular orbital analysis reveals favorable alignment between the dye’s LUMO and the TiO₂ conduction band, facilitating efficient electron injection. The dye exhibits strong optical absorption extending into the visible and near-infrared regions (up to ~680 nm). A red shift in the absorption spectrum upon adsorption indicates enhanced light-harvesting capability. Charge density analysis further confirms effective electron-hole separation and efficient charge transfer from the dye to the semiconductor.
The findings demonstrate that the brookite TiO₂ (210) surface provides an effective platform for strong dye adsorption, improved charge transfer, and enhanced optical response, highlighting the potential of croconate dyes as efficient sensitizers for DSSC applications.
Keywords: Croconate dye, DFT, DSSCs, TiO₂, brookite (210), adsorption
| Apply for student award at which level: | Honours |
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