| 研究実績の概要 |
Successful optimization of theoretical calculation parameters using Gaussian program it has been found that it is possible to predict the energetics and absorption maximum with very small difference of 0.1 eV and 40-60 nm, respectively with respect to their experimental values. After determination of minimum energy barrier for electron injection which was found to be 0.15 eV after subtle molecular design, efforts were directed for the design and and development of novel sensitizers having minimum energy barrier for dye regeneration.
Using combined theoretical and experimental approaches a series of far-red sensitive squaraine dyes with varying functional groups and alkyl chain lengths were designed. Results of the photovoltaic performance obtained after using these dyes have demonstrated that that it is possible to have the facile dye regeneration with a driving force as minimum as 0.12 eV. This has led to the conclusion that it is possible to design novel dyes having capability of photon harvesting up to 1060 nm.
Apart form this, some squaraine dyes were also designed having photon harvesting from far-red to NIR wavelength region by extending the pi-conjugation along with the design of dyes for cobalt based electrolytes also.
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