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Vol. 35 No. 6 (2023): Vol 35 Issue 6, 2023

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Studying of 2,2′-Bipyrimidine Based Dyes Properties as Photo-Sensitizer for Dye Sensitized Solar Cells (DSSCs)

https://doi.org/10.14233/ajchem.2023.27800
S. Krishnaveni
Department of Physics, PSG College of Arts and Science, Coimbatore-641014, India
https://orcid.org/0000-0003-0170-3771
X. Mary Josephine
Department of Physics, Nirmala College for Women, Coimbatore-641018, India
https://orcid.org/0000-0001-7967-3993
V. Sathyanarayanamoorthi
Department of Physics, PSG College of Arts and Science, Coimbatore-641014, India
https://orcid.org/0000-0003-4109-1597

Corresponding Author(s) : V. Sathyanarayanamoorthi

sathyanarayanamoorthi@psgcas.ac.in

Asian Journal of Chemistry, Vol. 35 No. 6 (2023): Vol 35 Issue 6, 2023

Abstract

In this investigation, five novel π-new organic donor-π-acceptor dyes (D-π-A) based on 2,2′-bipyrimidines were used. For optimization and DFT research, respectively, the 6-311+G(d,p) basis set and B3LYP density functional theory were applied. In all the systems, diphenyl amine moiety acts as the electron-donor component, whereas the nitro/cyano moiety as electron acceptor (anchoring) group. In the conjugated spacer, a methyl/ethyl substituent was used to examine the impact of the auxiliary donor group. The computed HOMO-LUMO gap and the spectral data matched well. The oscillator strength (f), electron injection free energy (ΔGinject) and light-harvesting efficiency (LHE) were also computed and explained. The calculated values for the examined dye-sensitizers open-circuit photo voltage (Voc) and electron coupling constant (VRP) were also included in this research. This study demonstrates that every synthetic dye has promising potential as a dye sensitized solar cells (DSSCs) sensitizer.

Keywords

2,2′-Bipyrimidine derivatives DSSCs Light harvesting efficiency
Krishnaveni, S., Josephine, X. M., & Sathyanarayanamoorthi, V. (2023). Studying of 2,2′-Bipyrimidine Based Dyes Properties as Photo-Sensitizer for Dye Sensitized Solar Cells (DSSCs). Asian Journal of Chemistry, 35(6), 1347–1355. https://doi.org/10.14233/ajchem.2023.27800
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