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Synthesis and investigation of nonlinear optical properties of Para Red: Z-scan technique end quantum mechanical calculations

Mostaghni F., Abed Y.

Materials Science Poland

2018

Vol. 36, No. 3

445--451

In this study, we present a systematic study of linear and nonlinear optical properties of Para Red with the aim of Z-scan technique and quantum mechanical calculations. The Z-scan experiments were performed using a 532 nm Nd: YAG (SHG) CW laser beam. Para Red exhibited a strong nonlinear refractive index, nonlinear absorption coefficient and third-order nonlinear susceptibility 3.487 × 10-6 cm2/W, 2.341 × 10-1 cm/W and 2.157 × 10-4 esu, respectively. Also, quantum chemical analysis was used for the calculation of the dipole moment µ, dipole polarizability α, anisotropy of polarizability Δα and molecular hyperpolarizabilities (β, γ). The results revealed that Para Red has large first and second hyperpolarizabilities. However, from the obtained results, it was found that Para Red can be a promising material for applications in the development of non-linear optical materials.

Structural determination of Co/TiO2 nanocomposite: XRD technique and simulation analysis

Mostaghni F., Abed Y

Materials Science Poland

2016

Vol. 34, No. 3

534--539

Synthesis and complex theoretical and experimental studies of Co/TiO2 anatase have been reported. The preparation of Co/TiO2 was carried out by sol-gel method. Distribution of cations among the two tetrahedral and octahedral sites was estimated by analyzing the powder X-ray diffraction patterns by employing Rietveld refinement technique, and the results revealed the existence of tetragonal structure. Band structure and density of states calculations were performed using the first-principles methods. The structural and electronic properties of Co/TiO2 were calculated in the general gradient approximation (GGA). An additional comparison with pure TiO2 anatase allowed us to clarify cobalt doping effect on the electronic structure and the band gap. The band gap of Co/TiO2 was decreased by broadening the valence band as a result of the overlap among Co 3d, Ti 3d, and O 2p states, which made it respond better to visible and solar light.