NLO properties of 1, 4-naphthoquinone, Juglone and Lawsone by DFT and Z-scan technique – A detailed study

1, 4-Naphthoquinone, 2-hydroxy-1,4-naphthoquinone (Lawsone) and 5-hydroxy-1,4-naphthoquinone (Juglone) have been investigated for their nonlinear optical (NLO) properties using Z-scan technique and Density Functional Theory (DFT) method. The Z-scan results show that all the three compounds have appr...

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Bibliographic Details
Published in:Optical materials 2017-10, Vol.72, p.549-558
Main Authors: Mande, Prashant, Mathew, Elizabeth, Chitrambalam, Subramaniyan, Joe, Isaac H., Sekar, Nagaiyan
Format: Article
Language:English
Subjects:
1, 4-Naphthoquinone
DFT
Juglone
Lawsone
Nonlinear optical
Z-scan
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Summary:1, 4-Naphthoquinone, 2-hydroxy-1,4-naphthoquinone (Lawsone) and 5-hydroxy-1,4-naphthoquinone (Juglone) have been investigated for their nonlinear optical (NLO) properties using Z-scan technique and Density Functional Theory (DFT) method. The Z-scan results show that all the three compounds have appreciable NLO properties. Among the three molecules Juglone showed the highest static hyperpolarizability value. The functional CAM-B3LYP performed better than BHHLYP and B3LYP in computing NLO properties. Solvent environment plays a decisive role in NLO properties of naphthoquinone derivatives. Polar solvent environment enhanced the NLO characteristics. [Display omitted] •1, 4-Naphthoquinone, Juglone (5-hydroxy naphthoquinone) and Lawsone (2-hydroxynaphthoquinone) has been selected for the nonlinear optical studies.•DFT calculations have been performed to estimate the NLO response of the dye.•Z scan technique have been employed for determining the NLO properties.
ISSN:0925-3467
1873-1252
DOI:10.1016/j.optmat.2017.06.058