  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 optimizaed geometry
and electronic structure of the molecule and complexs are calculated by using
the pseudopotential 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.
