Photoelectrochemical properties of the CT1 dye: A DFT study

Photoelectrochemical properties of the CT1 dye: A DFT study

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...

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Bibliographic Details
Main Authors: Camino, B., De La Pierre, Marco, Ferrari, A.
Format: Journal Article
Published: Elsevier 2013
Subjects:
UV–VIS spectra
Dye aggregation
Dye for DSSC
Optical properties
DFT calculations
Electrochemical properties
Online Access:http://hdl.handle.net/20.500.11937/19662
Description
Summary: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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