Experimental and computational studies on optical properties of a promising N-benzylideneaniline derivative for non-linear optical applications

2020 ◽  
Vol 75 (6) ◽  
pp. 557-573
Author(s):  
Naseema Kooliyankal ◽  
Rakhi Sreedharan ◽  
Sarath Ravi ◽  
Raghi Kottoly Ravindran ◽  
Manoj Kumar Thanathu Krishnankutty
Keyword(s):  
Optical Properties ◽  
Single Crystals ◽  
Density Functional ◽  
Frequency Conversion ◽  
Grown Crystal ◽  
Frontier Molecular Orbital ◽  
Laser Damage Threshold ◽  
Dihydrogen Phosphate ◽  
Non Linear ◽  
Linear Optical

AbstractA new organic non-centrosymmetric nonlinear optical (NLO) material, p-nitrobenzylidene-p-phenylamineaniline (PNBPDA) was synthesized and single crystals of PNBPDA were grown from ethanol solution by slow evaporation solution growth technique. Single crystal X-ray diffraction (XRD) and powder XRD data confirm that PNBPDA crystallizes in monoclinic system with non-centrosymmetric space group Cc.Various characterizations like PXRD, fourier transform infrared (FT-IR) spectroscopy, thermal analysis and micro hardness test have been conducted. Optical studies have been done for evaluating the transparency range and the luminescence property of the grown single crystals of PNBPDA. Dielectric studies have carried out to investigate the electronic polarizability within the grown crystal. The frequency conversion efficiency of the grown crystal was determined using Kurtz Perry powder technique and second harmonic generation (SHG) was found to be 6 times that of standard Potassium Dihydrogen Phosphate (KDP). Z-Scan technique was performed to determine the third order non-linear optical properties of the grown crystal of PNBPDA. The optical limiting property and the laser damage threshold value reflect the practical applicability of PNBPDA crystal for photonic applications. Additionally, the theoretical background of PNBPDA was carved out using Density Functional Theory (DFT) by evaluating the geometrical and electronic structural properties from Frontier Molecular Orbital (FMO) analysis, Molecular Electrostatic Potential (MESP) analysis and non-linear features from dipole moment, polarizability and hyperpolarizability properties embedded within the PNBPDA molecule. The calculated first order hyperpolarizability (β) value of the molecule was found to be 14 times that of the standard urea molecule.

scholarly journals Growth, Experimental Studies and DFT Calculations on Gallic acid 5-Nitrouracilate Single Crystals for Non-linear Optical Applications

2021 ◽  
Vol 33 (5) ◽  
pp. 1085-1089
Author(s):  
A. Venkatesan ◽  
S. Arulmani ◽  
E. Chinnasamy ◽  
S. Senthil ◽  
M.E. Raja Saravanan
Keyword(s):  
Gallic Acid ◽  
Single Crystals ◽  
Grown Crystal ◽  
Second Harmonic ◽  
Experimental Studies ◽  
Dihydrogen Phosphate ◽  
Stiffness Constant ◽  
Non Linear ◽  
Linear Optical ◽  
Optical Applications

The growth and characterization of gallic acid 5-nitrouracilate (GA5NU) single crystals were grown using slow evaporation solution growth technique at room temperature. Single crystal XRD analysis revealed that the grown crystal belongs to monoclinic crystal system. HOMO-LUMO and molecular electrostatic potential (MEP) has been visualized and analyzed. The presence of various functional groups present in the host material was examined using FTIR spectra. Mechanical stability of the grown crystal is validated using Vickers microhardness study and the grown crystal belongs to soft material category. Various hardness parameters like fracture toughness, brittleness index, elastic stiffness constant, tensile strength and other hardness parameters were also calculated. Thermal stability of the grown crystal was also determined. The second harmonic generation (SHG) efficacy of grown crystal was 2.97 times higher than potassium dihydrogen phosphate (KDP), which makes the grown crystal as suitable candidate material for non-linear optical applications.

Ferroelectricity, ionic conductivity and structural paths for large cation migration in Ca10.5−xPbx(VO4)7 single crystals, x = 1.9, 3.5, 4.9

CrystEngComm ◽  
2019 ◽  
Vol 21 (8) ◽  
pp. 1309-1319 ◽  
Author(s):  
Dina V. Deyneko ◽  
Daria A. Petrova ◽  
Sergey M. Aksenov ◽  
Sergey Yu. Stefanovich ◽  
Oksana V. Baryshnikova ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Ionic Conductivity ◽  
Single Crystals ◽  
Cation Migration ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical ◽  
Large Cation

Crystal structure, thermal, ionic conductivity of large cations (Ca and Pb), dielectric and non-linear optical properties were investigated for Ca10.5−xPbx(VO4)7 single crystals (x = 1.9, 3.5, 4.9).

THERMODYNAMIC AND SECOND-ORDER NON-LINEAR OPTICAL PROPERTIES OF TAUTOMERIC FORMS OF (E)-4-METHOXY-2-[(4-NITROPHENYL)IMINOMETHYL]PHENOL: A DENSITY FUNCTIONAL STUDY

2011 ◽  
Vol 10 (03) ◽  
pp. 279-295 ◽  
Author(s):  
BASAK KOSAR
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Computational Study ◽  
Formation Enthalpy ◽  
Second Order ◽  
Functional Study ◽  
Tautomeric Forms ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

This work presents a computational study on the tautomeric forms of (E)-4-Methoxy-2-[(4-nitrophenyl)iminomethyl]phenol, an ortho-hydroxy Schiff base compound. The electronic structure of title compound has been characterized at the B3LYP/6-311G(d,p) level of density functional theory. The first hyperpolarizability values have been obtained from the molecular polarizabilities for both tautomers. The second-order non-linear optical properties have been investigated based on their relationships with the natural bond orbitals and frontier molecular orbitals. The changes of thermodynamic properties with temperature going from 100 K to 300 K have been investigated for the reactants and the reaction products tautomers. Tautomeric equilibrium constant derived from the difference between the Gibbs free energies of tautomers has been obtained at different temperatures. The relationship between formation enthalpy and entropy changes has been investigated with the enthalpy-entropy compensation.

scholarly journals DFT Study of Super Halogen Doped Borophene With Enhanced Nonlinear Optical Properties

2021 ◽  
Author(s):  
Muhammad Ishaq ◽  
Rao Aqil Shehzad ◽  
Khurshid Ayub ◽  
javed iqbal
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Energy Gap ◽  
High Capacity ◽  
Lithium Ion ◽  
Vertical Ionization Energy ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

Abstract The concern of the present study is to investigate the non-linear optical properties of super halogen doped borophene owing to its broad applications. The first principle study of the material for its non-linear optical properties elaborated its use for electrical and optical applications. The super halogen-based borophene in lithium ion-based batteries and medical appliances have made it one of the most potential materials for optoelectronics. First, hyperpolarizability (βo) of pure and doped B36 is computed and the difference between their values was examined. The vertical ionization energy (VIE) was calculated for pure and doped systems. The interaction energy (Eint) for all combinations was computed. It would be expected to one of the best materials to have high capacity and resistance. For all the calculations and to calculate the HOMO and LUMO energy gap, the density functional theory (DFT) method was used. After observing all the above properties, it was predicted that these combinations are more beneficial and displayed the better nonlinear optical (NLO) for electronic devices.

Solvent-Dependent Non-Linear Optical Properties of 5,5′-Disubstituted-2,2′-bipyridine Complexes of Ruthenium(II): A Quantum Chemical Perspective

2015 ◽  
Vol 68 (10) ◽  
pp. 1502 ◽  
Author(s):  
Muhammad Ramzan Saeed Ashraf Janjua ◽  
Saba Jamil ◽  
Asif Mahmood ◽  
Atifa Zafar ◽  
Muhammad Haroon ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Solvent Polarity ◽  
Functional Theory ◽  
Nlo Properties ◽  
Structural Modifications ◽  
Wide Range ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

In this research article, we reported solvent effects on non-linear optical (NLO) properties of 5,5′-disubstituted-2,2′-bipyridine complexes of ruthenium. The polarizability (α) and hyperpolarizability (β) were calculated in the gas phase. Benzene (ϵ (dielectric constant) = 2.3), THF (ϵ = 7.52), dichloromethane (ϵ = 8.93), acetone (ϵ = 21.01), methanol (ϵ = 33.00), and water (ϵ = 80.10) were used by density functional theory. These solvents cover a wide range of polarities. The results of theoretical investigation showed that the non-linear optical properties were significantly increased with the increase in solvent polarity. The results of this study also showed that similarly to structural modifications, polarity of the medium may play a significant role in modulating the NLO properties.

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