Table of Contents
Journal of Quantum Chemistry
Volume 2014 (2014), Article ID 796790, 6 pages
http://dx.doi.org/10.1155/2014/796790
Research Article

Towards Rational Designing of Efficient Sensitizers Based on Thiophene and Infrared Dyes for Dye-Sensitized Solar Cells

1Department of Chemistry, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia
2Unit of Science and technology, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia
3Center of Excellence for Advanced Materials Research, King Khalid University, Abha 61413, Saudi Arabia
4Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia

Received 7 July 2013; Revised 8 September 2013; Accepted 23 September 2013; Published 2 January 2014

Academic Editor: Aijun Du

Copyright © 2014 Ahmad Irfan 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

Geometries, electronic properties, and absorption spectra of the dyes which are a combination of thiophene based dye (THPD) and IR dyes (covering IR region; TIRBD1-TIRBD3) were performed using density functional theory (DFT) and time dependent density functional theory (TD-DFT), respectively. Different electron donating groups, electron withdrawing groups, and IR dyes have been substituted on THPD to enhance the efficiency. The bond lengths of new designed dyes are almost the same. The lowest unoccupied molecular orbital energies of designed dyes are above the conduction band of TiO2 and the highest occupied molecular orbital energies are below the redox couple revealing that TIRBD1-TIRBD3 would be better sensitizers for dye-sensitized solar cells. The broad spectra and low energy gap also showed that designed materials would be efficient sensitizers.