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

TL;DR

This study uses density functional theory to analyze the structural, electronic, and spectral properties of the N3 dye molecule and its complexes with iodide/triiodide, providing insights into dye regeneration in solar cells.

Contribution

It presents a detailed computational investigation of the N3 dye and its complexes, including geometry, electronic structure, spectra, and reaction pathways, which is novel for understanding dye regeneration mechanisms.

Findings

Complexes and transition states are magnetic.

Absorption spectra of N3 and complexes are computed.

Reaction pathways for dye regeneration are identified.

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.