Modeling charge recombination in dye-sensitized solar cells using first-principles electron dynamics: effects of structural modification.

@article{Ma2013ModelingCR,
  title={Modeling charge recombination in dye-sensitized solar cells using first-principles electron dynamics: effects of structural modification.},
  author={Wei Ma and Yang Jiao and Sheng Meng},
  journal={Physical chemistry chemical physics : PCCP},
  year={2013},
  volume={15 40},
  pages={
          17187-94
        }
}
We have performed real-time excited state simulations of electron injection and charge recombination at a dye/semiconductor interface within the framework of time-dependent density functional theory (TDDFT). We found that by inserting a phenyl ring into the organic dye, the charge recombination rate is slowed down by about four times, while the injection rate keeps almost the same. This introduces a drastic increase in the energy conversion efficiency by several folds, in agreement with… 
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