KRISHNAVENI, S and Sathyanarayanamoorthi, V (2023) Studying of 2,2′′′′′-Bipyrimidine Based Dyes Properties as Photo-Sensitizer for Dye Sensitized Solar Cells (DSSCs). Studying of 2,2′′′′′-Bipyrimidine Based Dyes Properties as Photo-Sensitizer for Dye Sensitized Solar Cells (DSSCs), 35 (6). pp. 1347-1355.

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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 (∆Ginject) 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.

Item Type: Article
Uncontrolled Keywords: 2,2′′′′′-Bipyrimidine derivatives, DSSCs, Light harvesting efficiency
Divisions: PSG College of Arts and Science > Department of Physics
Depositing User: Dr. B Sivakumar
Date Deposited: 01 Dec 2025 05:40
Last Modified: 01 Dec 2025 05:40
URI: https://ir.psgcas.ac.in/id/eprint/2546

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