Hostname: page-component-586b7cd67f-rcrh6 Total loading time: 0 Render date: 2024-11-30T10:50:31.070Z Has data issue: false hasContentIssue false
  • English
  • Français

Computational design of new organics dyes with improved solar absorbance for dye-sensitized solar cells

Published online by Cambridge University Press:  21 March 2013

Sergei Manzhos
Sergei Manzhos*
Affiliation:
Department of Mechanical Engineering, Faculty of Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117576, Singapore
*
Address all correspondence to Sergei Manzhos at mpemanzh@nus.edu.sg
Get access

Abstract

Two new organic dyes, WS-2.1 and WS-2.2—derivatives of the known dye WS-2—are computationally designed using a recently developed approach with a broad absorption peak at around 775 nm in acetonitrile for WS-2.2 versus 610 nm for WS-2. The red shift includes a significant contribution due to vibrations and is not reproduced by standard computational methods. The oxidation and reduction potentials of the dye render it well suited for use in dye-sensitized solar cells.

Type
Ultra-Rapid Communications
Information
MRS Communications , Volume 3 , Issue 1 , March 2013 , pp. 37 - 39
Copyright
Copyright © Materials Research Society 2013

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1.Manzhos, S., Nakazaki, J., Segawa, H., and Yamashita, K.: Theoretical analysis of the absorption spectra of organic dyes differing by the conjugation sequence: illusion of negative solvatochromism. Proc. SPIE 8435, 84351K (2012).CrossRefGoogle Scholar
2.Manzhos, S., Komatsu, M., Nakazaki, J., Segawa, H., and Yamashita, K.: Theoretical study of the origin of the large difference in the visible absorption spectra of organic dyes containing a thienylmethine unit and differing by the methine unit position. Proc. SPIE 8109, 810908 (2011).Google Scholar
3.Liu, J., Zhou, D., Wang, F., Fabregat-Santiago, F., Miralles, S.G., Jing, X., Bisquert, J., and Wang, P.: Joint photophysical and electrical analyses on the influence of conjugation order in D-π-A photosensitizers of mesoscopic titania solar cells. J. Phys. Chem. C 115, 14425 (2011).Google Scholar
4.Manzhos, S., Segawa, H., and Yamahsita, K.: Computational dye design by changing the conjugation order: failure of LR-TDDFT to predict relative excitation energies in organic dyes differing by the position of the methine unit. Chem. Phys. Lett. 527, 51 (2012).CrossRefGoogle Scholar
5.Manzhos, S., Komatsu, M., Nakazaki, J., Segawa, H., and Yamashita, K.: Theoretical analysis of the solvatochromism of organic dyes differing by the conjugation sequence. J. Photonics Energy 2, 028001 (2012).CrossRefGoogle Scholar
6.Zhu, W., Wu, Y., Wang, S., Li, W., Chen, J., Wang, Z.-S., and Tia, H.: Organic D-A-π-A solar cell sensitizers with improved stability and spectral response. Adv. Funct. Mater. 21, 756 (2011).CrossRefGoogle Scholar
7.Wu, Y., Marszalek, M., Zakeeruddin, S.M., Zhang, Q., Tian, H., Graetzel, M., and Zhu, W.: High-conversion-efficiency organic dye-sensitized solar cells: molecular engineering on D–A–π-A featured organic indoline dyes. Energy Environ. Sci. 5, 8261 (2012).CrossRefGoogle Scholar
8.Peach, M.J.G., Benfield, P., Helgaker, T., and Tozer, D.J.: Excitation energies in density functional theory: an evaluation and a diagnostic test. J. Chem. Phys. 128, 044118 (2008).Google Scholar
Supplementary material: File

Manzhos Supplementary Material

Appendix

Download Manzhos Supplementary Material(File)
File 55.8 KB