Abstract
In this paper, we report a theoretical study using density functional theory (DFT) and time-dependent (TD-DFT) for R-D-π-A systems with various alkyl chains (R). Results show that the LUMO of the dye lies above the semiconductor conduction band, promoting the injection of electrons; the lower HOMO level promotes dye regeneration. The incorporation of methyl chain (CH 3 ) has a significant reduction in the gap energy, improved red-shift absorption spectrum and increase the molar extinction coefficient at the maximum absorption wavelength compared to D. While, the increase in alkyl chain length from C 2 H 5 to C 6 H 13 present a relatively reduce of gap energies, low effect on the wavelength (438 nm) and converged excitation energies. DOI: http://dx.doi.org/10.17807/orbital.v9i5.1003
Highlights
Dye Sensitized Solar Cells (DSSCs) have been widely investigated since the first report by O'Regan and Grätzel in 1991 [1], due to their easy and low cost fabrication procedure [2], environment friendliness, greater structural flexibility, higher molar extinction coefficient, and reasonably good power conversion efficiency [3,4]
Ru-complex dyes are unsuitable for cost-effective and environment friendly photovoltaic systems because they contain the noble metal ruthenium; expensive resources and the difficult purification process of metal limit their widespread application in DSSCs [2]
Most organic dyes are composed of a push-pull Donor-π-Acceptor (D-π-A) structure due to its effective better intramolecular charge transfer characteristics [5]
Summary
Dye Sensitized Solar Cells (DSSCs) have been widely investigated since the first report by O'Regan and Grätzel in 1991 [1], due to their easy and low cost fabrication procedure [2], environment friendliness, greater structural flexibility, higher molar extinction coefficient, and reasonably good power conversion efficiency [3,4]. These characteristics make them a possible competitor to traditional inorganic silicon for photovoltaic cells. A successful approach was introduced by incorporating some alkyl chains into the organic framework, which suppresses aggregate
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