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research article

Computational Study of Promising Organic Dyes for High-Performance Sensitized Solar Cells

Casanova, David
•
Rotzinger, Francois P.  
•
Graetzel, Michael  
2010
Journal of Chemical Theory and Computation

The energy transition from the ground state to the first excited singlet of four organic dye candidates to be used as sensitizers in solar cells, D5, D7, D9, and D11, has been computationally explored and compared to experimental results with TDDFT (B3LYP, omega B97, and omega B97X functionals) and the CIS(D) and SOS-CIS(D) wave function based methods. The second-order perturbation correction to Cl singles' excitation energies are superior to any TDDFT functional employed here. The performance of SOS-CIS(D) is especially interesting, being in good agreement with absorption spectra and having important computational savings. The best TDDFT results are obtained by the omega B97X functional. Solvation effects on the excitation energies have been studied with three different models, i.e., the Onsager reaction field model, SS(V)PE, and SM8.

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Type
research article
DOI
10.1021/ct100069q
Web of Science ID

WOS:000276558100023

Author(s)
Casanova, David
•
Rotzinger, Francois P.  
•
Graetzel, Michael  
Date Issued

2010

Published in
Journal of Chemical Theory and Computation
Volume

6

Start page

1219

End page

1227

Subjects

Density-Functional Theory

•

Degenerate Perturbation-Theory

•

Coupled-Cluster Method

•

Field Reference Functions

•

Transfer Excited-States

•

Excitation-Energies

•

Configuration-Interaction

•

Electronic-Structure

•

Linear Response

•

Orbital Theory

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LPI  
Available on Infoscience
April 23, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/49615
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