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Computational Investigation on Series of Metal‐Free Sensitizers in Tetrahydroquinoline with Different π‐spacer Groups for DSSCs
Author(s) -
Arunkumar A.,
Deepana M.,
Shanavas S.,
Acevedo R.,
Anbarasan P. M.
Publication year - 2019
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201803961
Subject(s) - dye sensitized solar cell , molecule , absorption (acoustics) , photochemistry , absorption spectroscopy , chemistry , dipole , density functional theory , materials science , combinatorial chemistry , nanotechnology , computational chemistry , organic chemistry , electrode , physics , quantum mechanics , electrolyte , composite material
Dye‐sensitized solar cells (DSSCs) have considerable attention to the academic and industrial community. Because, it makes solar energy efficient and cost effective to harness. DSSCs is one of the important roles in the design of sensitizers with sustainable and environmentally‐friendly materials. In the present work, a series of D‐π‐A architecture with tetrahydroquinoline based organic dye sensitizer were designed and modifying π‐linker (SP1‐SP9) for the potential use in DSSCs application by DFT and TD‐DFT calculations. There are different functional groups were analyzed through a proper methodology for calculations and comparison with C1‐1 dye. From these functionals, the TD‐ωB97XD method was reasonably capable of predicting the absorption spectra of the molecules. Moreover, SP1‐SP9 dye molecules were systematically analyzed by using various parameters such as the energy gap ( E g ), absorption spectra, light harvesting efficiency ( LHE ), open circuit photovoltage ( e V O C), dipole moment ( μ n o r m a l ), free energy change for electron injection ( Δ G i n j e c t), regeneration ( Δ G r e g) and chemical hardness ( η ). As a whole, all the designed dyes, especially SP6, SP7, SP8 dyes are showed smaller E g , red‐shift absorption spectra, largest μ n o r m a l , negative Δ G i n j e c tand fastest Δ G r e gvalues, compared to C1‐1. Based on our result shows that SP6, SP7 and SP8 dye molecules are the best candidates to provide superior performances in the DSSCs application.