Electronic structure, vibrational spectral and intervening orbital interactions studies of NLO material: guanidinium 4-nitrobenzoate.

Single crystals of guanidinium 4-nitrobenzoate (GPNB) have been grown by slow evaporation method. Grown crystals were characterized by FT-IR, FT-Raman, UV-Vis absorption and UV-Vis transmission spectroscopies. Crystal defects and surface morphology were studied by etching method. Dielectric properties of the crystal such as dielectric constant, dielectric loss and AC electrical conductivity as function of frequency (50 Hz-5 MHz) at two temperatures (35°C and 100°C) were measured. The frequency and temperature dependence of dielectric behaviour were investigated. The equilibrium geometry, vibrational spectral analysis, intramolecular charge transfer interactions using NBO method, first order hyperpolarizability, molecular electrostatic potential and frontier molecular orbital analysis for GPNB have been studied using density functional theory at B3LYP/cc-pVTZ level. Vibrational spectral study reveals the presence of moderate and weak N-H⋯O bonds in GPNB. NBO analysis also confirms the presence of intramolecular N-H⋯O hydrogen bonding and investigates the stability as well as the intervening orbital interactions. The electronic absorption spectrum of the gas and water phases of GPNB were simulated using time dependent density functional theory and NBO transitions for the three lowest excited states were assigned and studied.

Natural dye extract of lawsonia inermis seed as photo sensitizer for titanium dioxide based dye sensitized solar cells.

Natural dye extract of lawsonia inermis seed were used as photo sensitizer to fabricate titanium dioxide nanoparticles based dye sensitized solar cells. Pure titanium dioxide (TiO2) nanoparticles in anatase phase were synthesized by sol-gel technique and pre dye treated TiO2 nanoparticles were synthesized using modified sol-gel technique by mixing lawsone pigment rich natural dye during the synthesis itself. This pre dye treatment with natural dye has yielded colored TiO2 nanoparticles with uniform adsorption of natural dye, reduced agglomeration, less dye aggregation and improved morphology. The pure and pre dye treated TiO2 nanoparticles were subjected to structural, optical, spectral and morphological studies. Dye sensitized solar cells (DSSC) fabricated using the pre dye treated and pure TiO2 nanoparticles sensitized by natural dye extract of lawsonia inermis seed showed a promising solar light to electron conversion efficiency of 1.47% and 1% respectively. The pre dye treated TiO2 based DSSC showed an improved efficiency of 47% when compared to that of conventional DSSC.

Studies on growth, spectral, optical and mechanical properties of new organic NLO crystal: guanidinium L-glutamate (GuGL).

Good optical quality single crystal of guanidinium l-glutamate is grown by slow evaporation solution growth technique. The cell parameters and crystallinity are determined from the single crystal and powder X-ray diffraction analysis. The formation of synthesized compound was confirmed by FT-IR and FT-Raman spectroscopic analysis. Wide band gap of 4.98eV with high transmittance up to 2000 nm is observed for the grown crystal in UV-Vis-NIR spectral analysis. The optical constants such as refractive index and extinction coefficient of the grown crystal are obtained as 2.1 and 8.64×10(-6) respectively. The nonlinear optical study reveals that the second harmonic generation efficiency of guanidinium l-glutamate is 2.8 times that of potassium dihydrogen phosphate (KDP). The mechanical stability of the grown crystal was analyzed by Vickers microhardness test and the results are discussed.