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International Journal of Photoenergy
Volume 2013, Article ID 613064, 7 pages
http://dx.doi.org/10.1155/2013/613064
Research Article

Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells

1NANOCOSMOS Virtual Lab, Centro de Investigación en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, 31190 Chihuahua, CHIH, Mexico
2Facultad de Ingeniería Mochis, Universidad Autónoma de Sinaloa, Prol. Ángel Flores y Fuente de Poseidón, S.N., 81223 Los Mochis, SIN, Mexico

Received 13 October 2012; Revised 26 January 2013; Accepted 3 February 2013

Academic Editor: Theodoros Dimopoulos

Copyright © 2013 Jesus Baldenebro-Lopez et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

We present a theoretical investigation of copper complexes with potential applications as sensitizers for solar cells. The density functional theory (DFT) and time-dependent DFT were utilized, using the M06 hybrid meta-GGA functional with the LANL2DZ (D95V on first row) and DZVP basis sets. This level of calculation was used to find the optimized molecular structure, the absorption spectra, the molecular orbitals energies, and the chemical reactivity parameters that arise from conceptual DFT. Solvent effects have been taken into account by an implicit approach, namely, the polarizable continuum model (PCM), using the nonequilibrium version of the IEF-PCM model.