Theoretical Investigation of Structural and Electronic Properties of Ruthenium Azopyridine Complexes Dyes for Photovoltaic Applications by Using DFT and TD-DFT Methods

  title={Theoretical Investigation of Structural and Electronic Properties of Ruthenium Azopyridine Complexes Dyes for Photovoltaic Applications by Using DFT and TD-DFT Methods},
  author={Nobel Kouakou N’guessan and Kafoumba Bamba and Ouattara Wawohinlin Patrice and Nahoss{\'e} Ziao},
  journal={European Scientific Journal, ESJ},
In this work, a series of ruthenium azopyridine complexes was studied theoretically as a sensitizer in Dye Sensitized Solar Cells (DSSCs) using density functional theory (DFT) and time-dependent DFT (TD-DFT). These dyes derive from ruthenium azopyridine complex RuCl2(Azpy)2 considered as the reference by grafting an anchoring group (-COOH). Hens, 4-Hmazpy, 5-Hmazpy and O-Hazpy ligands as well as Azpy were studied. For the four ligands, 20 isomers expected are studied. In order to explore their… Expand


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