Lawsone isomers, lawsone ether and bilawsone for dye-sensitized solar cells applications: DFT and UV-Vis studies.
J Mol Graph Model
; 94: 107457, 2020 01.
Article
em En
| MEDLINE
| ID: mdl-31586755
ABSTRACT
Structural and optoelectronic properties of lawsone (L), lawsone ether (LE) and bilawsone (BL) were studied theoretically using the DFT and time-dependent DFT methods with hybrid functional B3LYP5 and 6-311G (2d,p) basis set. For the monomer lawsone molecule, isomerization reaction between two rotational isomers was analyzed based on a thermodynamic approach. The electronic spectra of the dyes molecules in a vacuum and solvents (DMSO and CH2Cl2) were computed. The maximum wavelengths were found at 355-408â¯nm for the LE and 350-448â¯nm for BL that indicated bands shift to visible range compared to L (340â¯nm). The UV-Vis spectra of the L and BL were measured experimentally in DMSO solution. For the BL, a broad and intensive band was observed in a visible region at 452â¯nm that apparently would favour sensitizing ability of the dye. The optoelectronic properties of the LE and BL showed them as more promising candidates for DSSCs applications compared to the individual lawsone dye.
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01-internacional
Base de dados:
MEDLINE
Assunto principal:
Energia Solar
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Corantes
Idioma:
En
Revista:
J Mol Graph Model
Assunto da revista:
BIOLOGIA MOLECULAR
Ano de publicação:
2020
Tipo de documento:
Article