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dc.contributor.authorCamino, B.
dc.contributor.authorDe La Pierre, Marco
dc.contributor.authorFerrari, A.
dc.identifier.citationCamino, 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.

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.

dc.subjectUV–VIS spectra
dc.subjectDye aggregation
dc.subjectDye for DSSC
dc.subjectOptical properties
dc.subjectDFT calculations
dc.subjectElectrochemical properties
dc.titlePhotoelectrochemical properties of the CT1 dye: A DFT study
dc.typeJournal Article
dcterms.source.titleJournal of Molecular Structure
curtin.departmentDepartment of Applied Chemistry
curtin.accessStatusFulltext not available

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