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

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...

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Bibliographic Details
Published in:arXiv.org 2016-10
Main Authors: Shomali, E, Sarsari, I Abdolhosseini, Hashemifar, S Javad, Alaei, M
Format: Article
Language:English
Subjects:
Absorption spectra
Density functional theory
Dye-sensitized solar cells
Dyes
Electronic structure
Mathematical analysis
Molecular structure
Photovoltaic cells
Regeneration
Time dependence
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.1610.07446