Journal
ARABIAN JOURNAL OF CHEMISTRY
Volume 12, Issue 7, Pages 1447-1453Publisher
ELSEVIER
DOI: 10.1016/j.arabjc.2014.11.007
Keywords
Organic dyes; Dye sensitized solar cells; Phenothiazine dyes; Density functional theory
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Funding
- Deanship of Scientific Research at King Saud University [RGP-VPP-255]
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This study was carried out to design phenothiazine based dyes by incorporating electron-deficient thiadiazole derivatives as pi-spacer. Density functional theory and time-dependent density functional theory calculations of the geometries, electronic structures and absorption spectra of the dyes before and after binding to titanium oxide were carried out. Effects of the electron-deficient units on the spectra and electrochemical properties have been investigated. Compared with the reference compound CS1A, Dyes 1-4 display remarkably enhanced spectral responses in the red portion of the solar spectrum. The newly designed dyes demonstrate desirable energetic and spectroscopic parameters, and may lead to efficient metal-free organic dye sensitizers for DSSCs. (C) 2014 The Authors. Production and hosting by Elsevier B.V. on behalf of King Saud University.
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