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

• Published in: Current applied physics 2017, 17(8), , pp.1029-1037
• Main Authors: Shomali, E., Abdolhosseini Sarsari, I., Javad Hashemifar, S., Alaei, M.
• Format: Article
• Language: English
• Subjects: Dye sensitized solar cell; IR and phonon spectrum; Liouville-Lanczos approach; N3 dye; NEB method; Optical absorption spectrum; Time-dependent density functional theory; 물리학
• ISSN: 1567-1739; 1878-1675
• DOI: 10.1016/j.cap.2017.04.013

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. •DFT calculations were performed to focus on the N3 dye molecule and complexes.•Using Liovile-Lanczos approach with TDDFT, Optical spectrum of N3 was investigated.•The TS-1 transition state determined via energy minimum path, calculated with NEB method.•The interaction between iodide/triiodide redox and dye molecule was studied in detail.