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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| Format: | Journal Article |
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Elsevier
2013
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| Online Access: | http://hdl.handle.net/20.500.11937/19662 |
| _version_ | 1848750095583936512 |
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| author | Camino, B. De La Pierre, Marco Ferrari, A. |
| author_facet | Camino, B. De La Pierre, Marco Ferrari, A. |
| author_sort | Camino, B. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T07:31:23Z |
| format | Journal Article |
| id | curtin-20.500.11937-19662 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:31:23Z |
| publishDate | 2013 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-196622017-09-13T13:48:14Z Photoelectrochemical properties of the CT1 dye: A DFT study Camino, B. De La Pierre, Marco Ferrari, A. UV–VIS spectra Dye aggregation Dye for DSSC Optical properties DFT calculations Electrochemical properties 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. 2013 Journal Article http://hdl.handle.net/20.500.11937/19662 10.1016/j.molstruc.2013.04.010 Elsevier restricted |
| spellingShingle | UV–VIS spectra Dye aggregation Dye for DSSC Optical properties DFT calculations Electrochemical properties Camino, B. De La Pierre, Marco Ferrari, A. Photoelectrochemical properties of the CT1 dye: A DFT study |
| title | Photoelectrochemical properties of the CT1 dye: A DFT study |
| title_full | Photoelectrochemical properties of the CT1 dye: A DFT study |
| title_fullStr | Photoelectrochemical properties of the CT1 dye: A DFT study |
| title_full_unstemmed | Photoelectrochemical properties of the CT1 dye: A DFT study |
| title_short | Photoelectrochemical properties of the CT1 dye: A DFT study |
| title_sort | photoelectrochemical properties of the ct1 dye: a dft study |
| topic | UV–VIS spectra Dye aggregation Dye for DSSC Optical properties DFT calculations Electrochemical properties |
| url | http://hdl.handle.net/20.500.11937/19662 |