Photoelectrochemical properties of the CT1 dye: A DFT study
Citation
Camino, B. and De La Pierre, M. and Ferrari, A. 2013. Photoelectrochemical properties of the CT1 dye: A DFT study. Journal of Molecular Structure. 1046: pp. 116-123.
Source Title
Journal of Molecular Structure
ISSN
School
Department of Applied Chemistry
Collection
Abstract
We report a comprehensive computational study on the electronic and optical properties of a hemi-squaraine organic dye recently proposed for Dye Sensitized Solar Cells (DSSCs) applications. Ground and excited state properties have been computed within DFT and TD-DFT approaches, respectively. Results from 10 different functionals ranging from pure GGA (mPW91 and PBE), to global hybrids (B3LYP, PBE0, mPW1K and M05-2X) and range separated hybrids (ω-B97X, LC-ωPBE, CAM-B3LYP and HSE06) have been analyzed and compared to available experimental data. Aggregation effects on the electrochemical and optical properties of the dye have been also analyzed.
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