Calculated structural and electronic interactions of the nano dye molecule Ru(4, 4′ - COOH - 2, 2′ - bpy)2(NCS)2(N3) with a iodide/triiodide redox shuttle

In this paper, dye sensitized solar cell based on nano dye molecule N3 are investigated by using density functional computations. The main focus is on the N3 dye molecule and corresponding complexes formed at the interface between electrolyte and dye, during the regeneration process. The optimized geometry and electronic structure of the molecule and complexes are calculated by using the pseudo-potential as well as full-potential techniques. The absorption spectra of metalliferous dye molecule, N3, and its complexes are computed in the framework of time dependent density functional theory. We determine the reaction path of dye regeneration by Nudged Elastic Band (NEB) method. IR spectrum of the N3 dye molecule were also calculated. We found that complexes of N3 dye molecule and transition states formed in reactions, are magnetic.