Third-order nonlinear optical studies of two novel chalcone derivatives using Z-scan technique and DFT method

•The potentiality of present chalcone derivatives with anthracene moiety as efficient NLOphores is assessed.•Theoretical calculations are performed with the aid of Density Functional Theory method.•Third-order NLO properties were investigated using single beam Z-scan technique.•The chalcones demonst...

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Published inOptics and laser technology Vol. 120; p. 105697
Main Authors Mathew, Elizabeth, Salian, Vinutha V., Hubert Joe, I., Narayana, B.
Format Journal Article
LanguageEnglish
Published Kidlington Elsevier Ltd 01.12.2019
Elsevier BV
Subjects
Absorption spectra
Chalcone derivatives
Density functional theory
Derivatives
DFT
Energy gap
Laser damage
Mathematical analysis
Molecular orbitals
Neodymium lasers
Nonlinear optics
Optical limiting
Optical properties
Semiconductor lasers
Third-order NLO
YAG lasers
Yield point
Z-scan
Chalcone derivatives
Third-order NLO
Optical limiting
DFT
Z-scan
Nonlinear optics
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Summary:•The potentiality of present chalcone derivatives with anthracene moiety as efficient NLOphores is assessed.•Theoretical calculations are performed with the aid of Density Functional Theory method.•Third-order NLO properties were investigated using single beam Z-scan technique.•The chalcones demonstrate self-focusing effect with intensity dependent refractive index, n2.•The reverse saturable absorption behaviour suggest the optical limiting property of the compounds. The present study reports the theoretical and experimental investigations of nonlinear optical properties of two novel chalcone derivatives namely (2E)-1-(Anthracen-9-yl)-3-(4-methoxyphenyl) prop-2-en-1-one (methoxy-ANC) and (2E)-1-(Anthracen-9-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one (ethoxy-ANC). The theoretical calculations performed by density functional theory have been supported by the obtained experimental results. The FT-IR, FT-Raman and UV–visible absorption spectra were recorded and analysed. The optimized geometry, vibrational wavenumbers, HOMO-LUMO energy gap, Natural Bond Orbital (NBO) analysis, Natural Population Analysis (NPA) were computed by B3LYP level of theory with 6-311++G (d,p) basis set. The theoretical second-order hyperpolarizability were calculated using B3LYP and CAM-B3LYP hybrid functional. The third-order nonlinear optical properties, along with the optical limiting behaviour and laser damage threshold studies were carried out by Z-scan technique using Q-switched Nd: YAG laser with 5 ns pulses at 532 nm.
ISSN:0030-3992
1879-2545
DOI:10.1016/j.optlastec.2019.105697