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International Journal of Photoenergy
Volume 2011, Article ID 316952, 11 pages
http://dx.doi.org/10.1155/2011/316952
Research Article

Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary Ligands

1Department of Physics and Materials Science, City University of Hong Kong, Hong Kong
2College of Physics Science and Technology, China University of Petroleum, Dongying, Shandong 257061, China

Received 22 May 2011; Revised 7 July 2011; Accepted 25 July 2011

Academic Editor: Gaetano Di Marco

Copyright © 2011 Xiaoqing Lu 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.

Supplementary Material

Figure S1: The calculated absorption spectra of Fe(II)-based complex 1 using the B3LYP and CAM-B3LYP funtionals with 6-31G* basis set in both the gas phase and MeCN solution.

Figure S2: Simulated absorption spectra of Fe(II)-based complexes and N3 in both the gas phase and MeCN solution.

Table S1: Excitation energies (E, nm), oscillator strength (f), and relative orbital contributions of the absorption spectra of 1', 2, 3 and 5 calculated at the B3LYP/6-31G* level in MeCN solution.

  1. Supplementary Material