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International Journal of Photoenergy
Volume 2017, Article ID 8564293, 6 pages
https://doi.org/10.1155/2017/8564293
Research Article

Cyanidin-Based Novel Organic Sensitizer for Efficient Dye-Sensitized Solar Cells: DFT/TDDFT Study

1Applied Physics Program, Faculty of Sciences, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei Darussalam
2Physical and Geological Sciences Programme, Centre for Advanced Material and Energy Sciences, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei Darussalam
3Faculty of Integrated Technology, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei Darussalam

Correspondence should be addressed to Piyasiri Ekanayake; nb.ude.dbu@ekayanake.irisayip

Received 28 April 2017; Accepted 20 July 2017; Published 30 August 2017

Academic Editor: Polycarpos Falaras

Copyright © 2017 Kalpana Galappaththi 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

Cyanidin is widely considered as a potential natural sensitizer in dye-sensitized solar cells due to its promising electron-donating and electron-accepting abilities and cheap availability. We consider modifications of cyanidin structure in order to obtain broader UV-Vis absorption and hence to achieve better performance in DSSC. The modified molecule consists of cyanidin and the benzothiadiazolylbenzoic acid group, where the benzothiadiazolylbenzoic acid group is attached to the cyanidin molecule by replacing one hydroxyl group. The resulting structure was then computationally simulated by using the Spartan’10 software package. The molecular geometries, electronic structures, absorption spectra, and electron injections of the newly designed organic sensitizer were investigated in this work through density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations using the Gaussian’09W software package. Furthermore, TDDFT computational calculations were performed on cyanadin and benzothiadiazolylbenzoic acid separately, as reference. The computational studies on the new sensitizer have shown a reduced HOMO-LUMO gap; bathochromic and hyperchromic shifts of absorption spectra range up to near-infrared region revealing its enhanced ability to sensitize DSSCs.