Mohan Kumar, S and SATHYANARAYANA MOORTH, V (2017) QUANTUM CHEMICAL STUDY OF ORGANIC DYE SENSITIZED SOLAR CELLS: 4,4-BIPYRIDINE DERIVATIVES. Rasayan J. Chem, 10 (2). pp. 613-620. ISSN 0976-0083

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Abstract

The electronic structure and excitation properties of the Dipyridyl dye molecule and its derivatives were performed
using the Gaussian 09 software package. Calculations were performed based on the framework of density functional
theory (DFT) with the Becke 3-parameter-Lee-Yang-Parr (B3LYP) functional, where the 6-311+ G (d,p) basis set
was employed. The HOMO-LUMO energy gap, the improved light harvesting efficiency(LHE) and free energy change of electron injection of newly designed sensitizers revealed that this material would be an excellent sensitizer. Each of the molecules was theoretically analyzed and these could help in designing more efficient functional dye-sensitizers

Item Type: Article
Uncontrolled Keywords: DSSC, Dipyridyl, Organic dyes
Divisions: PSG College of Arts and Science > Department of Electronics
Depositing User: Users 1 not found.
Date Deposited: 29 Dec 2021 09:01
Last Modified: 29 Dec 2021 09:01
URI: http://ir.psgcas.ac.in/id/eprint/268

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