Photoelectrochemical properties of the CT1 dye: A DFT study
| dc.contributor.author | Camino, B. | |
| dc.contributor.author | De La Pierre, Marco | |
| dc.contributor.author | Ferrari, A. | |
| dc.date.accessioned | 2017-01-30T12:15:05Z | |
| dc.date.available | 2017-01-30T12:15:05Z | |
| dc.date.created | 2014-09-18T20:00:19Z | |
| dc.date.issued | 2013 | |
| dc.identifier.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. | |
| dc.identifier.uri | http://hdl.handle.net/20.500.11937/19662 | |
| dc.identifier.doi | 10.1016/j.molstruc.2013.04.010 | |
| dc.description.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. | |
| dc.publisher | Elsevier | |
| dc.subject | UV–VIS spectra | |
| dc.subject | Dye aggregation | |
| dc.subject | Dye for DSSC | |
| dc.subject | Optical properties | |
| dc.subject | DFT calculations | |
| dc.subject | Electrochemical properties | |
| dc.title | Photoelectrochemical properties of the CT1 dye: A DFT study | |
| dc.type | Journal Article | |
| dcterms.source.volume | 1046 | |
| dcterms.source.startPage | 116 | |
| dcterms.source.endPage | 123 | |
| dcterms.source.issn | 00222860 | |
| dcterms.source.title | Journal of Molecular Structure | |
| curtin.department | Department of Applied Chemistry | |
| curtin.accessStatus | Fulltext not available |