MOHAN KUMAR, S and PRAKASH MANUEL JOE, J and SATHYANARAYANA MOORTH, V and Jayachandran, M (2014) Quantum chemical designing of efficient sensitizers using luminol dye. Elixir International Journal Materials Science, 74. ISSN 26871-26875

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Abstract

Density functional theory (DFT) was used to determine the ground state geometries of Luminol and new design dyes (L1-Dye-1 L1-Dye-2, L1-Dye-3 and L1-Dye-4). The time dependant density functional theory (TDDFT) was used to calculate the excitation energies. All the calculations were performed in both gas and solvent phase. Theoretical analyses of the Luminol dye molecule and its derivatives with Chlorine (Cl), Sulfur(S), Selenium (Se) substituent were performed. Calculations were performed based on the framework of density functional theory (DFT) with the Becke3-parameter-Lee-YangParr(B3LYP) functional, where the 6-311+G(d,p) basis set was employed. All this for study they properties for be used with metal oxides in dye-sensitized solar cells (DSSC).
Each of the molecules was theoretically analyzed.

Item Type: Article
Divisions: PSG College of Arts and Science > Department of Electronics
Depositing User: Users 1 not found.
Date Deposited: 29 Dec 2021 08:54
Last Modified: 29 Dec 2021 08:54
URI: http://ir.psgcas.ac.in/id/eprint/267

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