Journal
MATERIALS
Volume 6, Issue 6, Pages 2372-2392Publisher
MDPI
DOI: 10.3390/ma6062372
Keywords
coumarin-based dyes; density functional theory; optical spectra; titanium dioxide cluster; dye-sensitized solar cells
Categories
Funding
- SNSF
- UEFISCDI [IZERO-142144/1-PN-II-ID-RSRP-1/2012]
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Coumarin-based dyes have been successfully used in dye-sensitized solar cells, leading to photovoltaic conversion efficiencies of up to about 8%. Given the need to better understand the behavior of the dye adsorbed on the TiO2 nanoparticle, we report results of density functional theory (DFT) and time-dependent DFT (TD-DFT) studies of several coumarin-based dyes, as well as complex systems consisting of the dye bound to a TiO2 cluster. We provide the electronic structure and simulated UV-Vis spectra of the dyes alone and adsorbed to the cluster and discuss the matching with the solar spectrum. We display the energy level diagrams and the electron density of the key molecular orbitals and analyze the electron transfer from the dye to the oxide. Finally, we compare our theoretical results with the experimental data available and discuss the key issues that influence the device performance.
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