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In this paper, dye sensitized solar cell based on nano dye molecule N3 areinvestigated by using density functional computations. The main focus is on theN3 dye molecule and corresponding complexes formed at the interface betweenelectrolyte and dye, during the regeneration process. The optimizaed geometryand electronic structure of the molecule and complexs are calculated by usingthe pseudopotential as well as full-potential techniques. The absorptionspectra of metalliferous dye molecule, N3, and its complexes are computed inthe framework of time dependent density functional theory. We determine thereaction path of dye regeneration by Nudged Elastic Band (NEB) method. IRspectrum of the N3 dye molecule were also calculated. We found that complexesof N3 dye molecule and transition states formed in reactions, are magnetic.

current applied physics

Calculated Structural and Electronic Interactions of the nano dye  molecule $\rm Ru(4,\acute{4}-COOH-2,\acute{2}-bpy)_2(NCS)_2$($\rm N3$) with a  iodide/triiodide redox shuttle