Journal of Computational Electronics

, Volume 18, Issue 4, pp 1128–1138 | Cite as

Heteroaromatic rings as linkers for quercetin-based dye-sensitized solar cell applications: a TDDFT investigation

  • M. Megala
  • Beulah J. M. RajkumarEmail author


The electronic properties of quercetin (Q)–π–cyanoacrylic acid (CNA) dye molecules using heteroaromatic rings, namely cyclopentadiene (F1), furan (F2), pyrrole (F3), thiophene (F4), oxazole (F5), imidazole (F6), thiazole (F7), isoindene (FF1), benzofuran (FF2), indole (FF3), benzothiophene (FF4), benzoxazole (FF5), benzimidazole (FF6), and benzothiazole (FF7), as π-linkers are studied for the first time using Time-Dependent Density Functional Theory (TDDFT) with dimethyl sulfoxide (DMSO) as solvent to predict their excitation energy, absorption wavelength, oscillator strength, light harvesting efficiency, and exciton binding energy. The charge transfer and charge regeneration in the ground and excited states of the dyes are established. The photon to electron energy transfer from the dye (quercetin) to the semiconductor (TiO2) surface is analyzed based on intramolecular charge transfer. The results of the electron transfer studies on these newly designed dyes could be used to enhance the performance of resulting dye-sensitized solar cells.

Graphic abstract


Dye-sensitized solar cell Quercetin dye Molecular orbital Absorption spectra Light harvesting efficiency 


Supplementary material

10825_2019_1398_MOESM1_ESM.docx (233 kb)
Supplementary material 1 (DOCX 234 kb)


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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.PG and Research Department of PhysicsLady Doak CollegeMaduraiIndia

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