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Characterization of high-performance organic dyes for dye-sensitized solar cell: a DFT/TDDFT study
2016
Canadian journal of chemistry (Print)
Dye-sensitized solar cell (DSSC) is currently a promising technology that makes solar energy efficient and cost-effective to harness. In DSSC, metal free dyes, such indoline-containing D149 and D205, are proved to be potential alternatives for traditional metal organic dyes. In this work, a DFT/TDDFT characterization for D149 and D205 were carried out using different functionals, including B3LYP, MPW1K, CAM-B3LYP and PBE0. Three different conformers for D149 and four different conformers for
doi:10.1139/cjc-2016-0294
fatcat:aq4efyndozgdpint7p63xlbrm4