Computational study of metal-free N-annulated perylene-based organic dyes for dye sensitized solar cell applications
One of the most significant aspects in the development of dye-sensitized solar cells (DSSCs) is to design high-efficiency and low-cost dyes.In this paper,we have reported the theoretical design of a series of potentially high-efficiency organic dyes with modified phenyl functionalized N-annulated perylene (PNP) donors,using density functional theory (DFT) and time-dependent density fumctional theory (TD-DFT) methods.In comparison with the model dye (M5),the designed Z1N2 dye with two amino groups connecting neighboring phenyl groups of PNP displays remarkably enhanced spectral responses in the visible light region.With Z1N2 as a prototype,further structural modifications were simulated by adding one,two,three or four fluorine atoms in the ortho or meta position of the cyanoacrylic acid moiety to make it a better acceptor unit.It is found that the modified dye F2-3 shows a much lower HOMO-LUMO energy gap and a significantly improved spectral response.Furthermore,the F2-3 dye possesses a larger vertical dipole moment than Z1N2.Based on the results of this study,the Z1N2 dye containing one fluorine atom in the ortho position and a cyanoacetic acid in the meta position.The modified molecule is expected to be a suitable dye for DSSC applications.The present findings are expected to provide an efficient route for the design and development of dyes with improved DSSC functionality.
dye-sensitized solar cellsorganic dyesdensity functional theory
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