학술논문
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
Document Type
Working Paper
Source
Current Applied Physics 17 (2017) 1029e1037
Subject
Language
Abstract
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.
Comment: 8 pages, 19 figures
Comment: 8 pages, 19 figures