Diyala Journal for Pure Science
Scientific Refereed Journal Published By College of Science - University of Diyala
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Diyala Journal for Pure Science DJPS
P- ISSN:2222-8373, E-ISSN:2518-9255
Volume 13, Issue 3, Part 2 , July. 2017
Photo Electro Chemical performance evaluation of some natural dyes used in solar cells, DFT study and TD-DFT
Amir F. Dawood AL-Niaimi, Salah A. Jassim Humadi , Naba B. Ali
Year: 2017, Volume: 13, Issue: 3, Part: 2
Pages: 240-248, DOI: http://dx.doi.org/10.24237/djps.1303.310C
Several natural dyes belonging to anthocyanin goups have been studied to evaluate their potential use in the dye sensitized solar cells (DSSCs). DFT/B3LYP 3-21G, DFT/B3LYP/ 6-31G, DFT/B3LYP/ 6-311G and TD-DFT as computational methods were used to calculate some parameters such as Egap, Voc and global electrophilicity using TiO2 as conduction band. Comparison between the three methods were done using statistical analysis to investigate the dye which is more efficient due to their photoelectrochemical performance, especially those of the Voc and global electrophilicity properties. The obtained results showed that the delphinidin pigment been the best one between the twenty five dyes used in this study.
Key words: Photo electrochemical, solar cells, TD-DFT, global electrophilicity.