研究目的
To study the ellipsometric and nonlinear optical properties of new, differently substituted, 1,3,5-triphenylpyrazolines dyes and verify the results of theoretical calculations with experimental data.
研究成果
The study demonstrated the crucial role of 2-thienyl substituent in enhancing nonlinear optical properties of 1,3,5-triphenylpyrazolines. The extension of π-conjugated length in the opposite end of molecule converts this side to a more efficient acceptor. The results of DFT calculations were confirmed by SHG experiment.
研究不足
The study was limited by the difficulty in depositing pyrazole derivatives in form of a thin layer due to their tendency to crystallize or form other aggregates. The SHG intensities from the studied samples were significantly lower than the reference Nd:BiB3O6 crystals due to non-optimized poling process.
1：Experimental Design and Method Selection
The study involved theoretical calculations using DFT technique, spectroscopic ellipsometry, and SHG experiments. The DFT calculations were performed using Gaussian W09 computer program package with B3LYP functional and 6-31G(d) basis set.
2：Sample Selection and Data Sources
Three similar molecules with differences in extremities of push-pull system were synthesized. The synthesized dyes were co-dissolved with PMMA and thin blend films were deposited on soda-lime microscope slides by spin-coating.
3：List of Experimental Equipment and Materials
Spectroscopic ellipsometer Woollam M2000, Nd:YAG nanosecond laser (Spectra-Physics Lasers Inc., USA, Quanta Ray INDI), Glan polarizers, interferometer filters at 520 nm and 542 nm, rare earth doped glasses.
4：Experimental Procedures and Operational Workflow
Measurements of absorbance, refractive indices, extinction coefficients, and film thicknesses were carried out. SHG measurements were performed with the samples electrically poled and oriented in a dc-electric field.
5：Data Analysis Methods
The experimental data were fitted using Tauc-Lorentz model and B-spline functions. The number of included free terms was the least possible necessary to obtain a reasonable mean square error of the fit.
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