Sathyanarayanamoorthi, V (2021) NSITY FUNCTIONAL THEORY STUDY OF 5-PHENYL-1,3,4- OXADIAZOLE-2-THIOL AND ITS DERIVATIVES AS PHOTOSENSITIZERS FOR DYE-SENSITIZED SOLAR CELLS. Rasayan Journal of Chemistry, 14 (3). pp. 1874-1885. ISSN 0974-1496

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Abstract

The cornerstone of the present study is the theoretical analysis of electronic and redox properties of 5-phenyl-1,3,4-
oxadiazole-2-thiol dyes using DFT with B3LYP/6-311+G (d,p) level. In this investigation, the dye properties were
carried out in both the gas and solvent phases. The ground and excited state oxidation potentials, as well as electron
injection from the dyes to semiconductor TiO2, are reported. The calculation shows that all of the dyes can potentially
be good photosensitizers in DSSC. Their LUMOs lie over the Ecb of TiO2 and their HOMOs lie under the reduction
potential energy of the electrolytes corresponding to the ability of electron transfer from the dye excited state to TiO2.
The study of structural, electronics and optical properties for these compounds could help to design more efficient
functional photovoltaic organic materials

Item Type: Article
Uncontrolled Keywords: 5-phenyl-1,3,4-oxadiazole-2-thiol, Organic dyes, Dye-sensitized Solar Cells, Light-harvesting Efficiency, Density Functional Theory.
Depositing User: Mr Team Mosys
Date Deposited: 23 Jun 2022 05:48
Last Modified: 23 Jun 2022 05:48
URI: http://ir.psgcas.ac.in/id/eprint/1263

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