Substituents effects on two related families of dyes for dye sensitized solar cells: [Ru(4,4′-R,R-2,2′-bpy) 3] 2+ and [Ru(4,4′-COOH-2,2′-bpy)(4,4′-R,R-2,2′-bpy) 2] 2+

Eduardo Schott, Ximena Zarate, Ramiro Arratia-Perez

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8 Citations (Scopus)

Abstract

We studied the influence of the substituents over the composition of the molecular orbitals, electronic transitions, and reactivity of several ruthenium derivatives. We found a good agreement with the previously reported experimental data. In these theoretical calculations including spin-orbit coupling, we study several ruthenium-tris-(2,2-bipyridine) substituted dyes, which do or do not have an anchoring group to get attached to the semiconductor surface. It was observed that the complexes that have electron-donor substituents might be more efficient to donate electrons if they are anchored to a semiconductor than those complexes that have electron-acceptor substituents. Therefore, the results suggest that these dyes with electron-donor substituents will give better yields in photocurrent generation. Also, the localization of the lowest unoccupied molecular orbital over the ligand that has the anchoring will help to improve electron injections into the TiO 2 nanoparticles. We propose here several not yet synthetized dyes, which could be used in this kind of device, due to their interesting molecular properties.

Original languageEnglish
Pages (from-to)7436-7442
Number of pages7
JournalJournal of Physical Chemistry A
Volume116
Issue number27
DOIs
Publication statusPublished - 12 Jul 2012

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Coloring Agents
solar cells
dyes
Ruthenium
Electrons
Molecular orbitals
electrons
ruthenium
Semiconductor materials
molecular orbitals
Electron injection
Photocurrents
molecular properties
Orbits
photocurrents
Nanoparticles
Ligands
Derivatives
reactivity
Dye-sensitized solar cells

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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title = "Substituents effects on two related families of dyes for dye sensitized solar cells: [Ru(4,4′-R,R-2,2′-bpy) 3] 2+ and [Ru(4,4′-COOH-2,2′-bpy)(4,4′-R,R-2,2′-bpy) 2] 2+",
abstract = "We studied the influence of the substituents over the composition of the molecular orbitals, electronic transitions, and reactivity of several ruthenium derivatives. We found a good agreement with the previously reported experimental data. In these theoretical calculations including spin-orbit coupling, we study several ruthenium-tris-(2,2-bipyridine) substituted dyes, which do or do not have an anchoring group to get attached to the semiconductor surface. It was observed that the complexes that have electron-donor substituents might be more efficient to donate electrons if they are anchored to a semiconductor than those complexes that have electron-acceptor substituents. Therefore, the results suggest that these dyes with electron-donor substituents will give better yields in photocurrent generation. Also, the localization of the lowest unoccupied molecular orbital over the ligand that has the anchoring will help to improve electron injections into the TiO 2 nanoparticles. We propose here several not yet synthetized dyes, which could be used in this kind of device, due to their interesting molecular properties.",
author = "Eduardo Schott and Ximena Zarate and Ramiro Arratia-Perez",
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T2 - [Ru(4,4′-R,R-2,2′-bpy) 3] 2+ and [Ru(4,4′-COOH-2,2′-bpy)(4,4′-R,R-2,2′-bpy) 2] 2+

AU - Schott, Eduardo

AU - Zarate, Ximena

AU - Arratia-Perez, Ramiro

PY - 2012/7/12

Y1 - 2012/7/12

N2 - We studied the influence of the substituents over the composition of the molecular orbitals, electronic transitions, and reactivity of several ruthenium derivatives. We found a good agreement with the previously reported experimental data. In these theoretical calculations including spin-orbit coupling, we study several ruthenium-tris-(2,2-bipyridine) substituted dyes, which do or do not have an anchoring group to get attached to the semiconductor surface. It was observed that the complexes that have electron-donor substituents might be more efficient to donate electrons if they are anchored to a semiconductor than those complexes that have electron-acceptor substituents. Therefore, the results suggest that these dyes with electron-donor substituents will give better yields in photocurrent generation. Also, the localization of the lowest unoccupied molecular orbital over the ligand that has the anchoring will help to improve electron injections into the TiO 2 nanoparticles. We propose here several not yet synthetized dyes, which could be used in this kind of device, due to their interesting molecular properties.

AB - We studied the influence of the substituents over the composition of the molecular orbitals, electronic transitions, and reactivity of several ruthenium derivatives. We found a good agreement with the previously reported experimental data. In these theoretical calculations including spin-orbit coupling, we study several ruthenium-tris-(2,2-bipyridine) substituted dyes, which do or do not have an anchoring group to get attached to the semiconductor surface. It was observed that the complexes that have electron-donor substituents might be more efficient to donate electrons if they are anchored to a semiconductor than those complexes that have electron-acceptor substituents. Therefore, the results suggest that these dyes with electron-donor substituents will give better yields in photocurrent generation. Also, the localization of the lowest unoccupied molecular orbital over the ligand that has the anchoring will help to improve electron injections into the TiO 2 nanoparticles. We propose here several not yet synthetized dyes, which could be used in this kind of device, due to their interesting molecular properties.

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