Second-Order Non-Linear Optical Properties of Y-Type S-Triazine Based Derivatives

2013 ◽  
Vol 683 ◽  
pp. 110-115 ◽  
Author(s):  
Zhan Rong He ◽  
Zi Ran Chen ◽  
You Hui Xu
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Strong Electron ◽  
Non Linear ◽  
Order Of Magnitude ◽  
Linear Optical ◽  
Branched Chain

Six modules (Y1~Y6) containing Y-type s-triazine based derivatives were optimized using density functional theory at B3LYP/6-31+G* level. On the basis of the optimized structure, electronic absorption spectrum was calculated with TD-DFT(TDB3LYP/6-31+G*) and the second-order nonlinear optical properties (NLO) were calculated with finite field (FF) method and coded programs. The results indicated that these molecules had good nonlinear optical properties with 106 order of magnitude a.u. (10-27 esu) of 0 value. Introducing different electron groups to the end of the tri-branched chain of this derivative would cause different results. Introduction of strong electron donating group would make a relatively large increase of u thus improving their second-order nonlinear optical properties, and making this derivative a good non-linear optical material.

Donor–linker–acceptor (D–π–A) diazine chromophores with extended π-conjugated cores: synthesis, photophysical and second order nonlinear optical properties

RSC Advances ◽  
2015 ◽  
Vol 5 (49) ◽  
pp. 39218-39227 ◽  
Author(s):  
Sylvain Achelle ◽  
Alberto Barsella ◽  
Bertrand Caro ◽  
Françoise Robin-le Guen
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Photophysical Properties ◽  
Optical Response ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Non Linear ◽  
Linear Optical

The synthesis, photophysical properties and second order non-linear optical response of a series of push–pull pyrimidine and quinoxaline chromophores with extended π-conjugated cores are reported.

Epitaxial Niobate Thin Films and Their Nonlinear Optical Properties

1995 ◽  
Vol 401 ◽  
Author(s):  
B. W. Wessels ◽  
M. J. Nystrom ◽  
J. Chen ◽  
D. Studebaker ◽  
T. J. Marks
Keyword(s):  
Thin Films ◽  
Optical Properties ◽  
Nonlinear Optical ◽  
Chemical Vapor ◽  
Nonlinear Optical Properties ◽  
Organic Chemical ◽  
Epitaxial Thin Films ◽  
Non Linear ◽  
Metal Organic ◽  
Linear Optical

AbstractFerroelectric oxide thin films show considerable potential as electro-optic and non-linear optical materials. Of particular interest are the niobates such as strontium barium niobate and potassium niobate. The growth of these epitaxial oxide films by metal-organic chemical vapor deposition (MOCVD) has been investigated. This technique has yielded epitaxial thin films with excellent non-linear optical properties. Issues concerning the epitaxy of these thin films and its relationship to their optical and nonlinear optical properties are discussed.

Second-order nonlinear optical properties of eight-membered centrosymmetric cyclic borasiloxanes

2019 ◽  
Vol 43 (27) ◽  
pp. 10948-10958
Author(s):  
Mohan Gopalakrishnan ◽  
Thamodharan Viswanathan ◽  
Ezhumalai David ◽  
Krishnan Thirumoorthy ◽  
Nattamai S. P. Bhuvanesh ◽  
...  
Keyword(s):  
Optical Properties ◽  
Silicon Atom ◽  
Nonlinear Optical ◽  
Crystal Packing ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Strong Electron ◽  
Non Covalent Interactions ◽  
Electron Withdrawing Group ◽  
Covalent Interactions

SHG efficiencies of eight-membered centrosymmetric cyclic borasiloxanes arise form distorted silicon atom, strong electron withdrawing group and non-covalent interactions in crystal packing.

Computational study on redox-switchable second-order nonlinear optical properties of ferrocene-tetrathiafulvalene hybrid

RSC Advances ◽  
2014 ◽  
Vol 4 (72) ◽  
pp. 38300-38309 ◽  
Author(s):  
Chun-Guang Liu ◽  
Ming-Li Gao ◽  
Zhi-Jian Wu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Functional Theory

Redox-switchable second-order nonlinear optical (NLO) responses of a series of ferrocene-tetrathiafulvalene (Fc–TTF) hybrids have been studied based on density functional theory calculations.

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.

A supra-molecular switchable dielectric material with non-linear optical properties

2017 ◽  
Vol 5 (11) ◽  
pp. 2865-2870 ◽  
Author(s):  
Tariq Khan ◽  
Muhammad Adnan Asghar ◽  
Zhihua Sun ◽  
Aurang Zeb ◽  
Chengmin Ji ◽  
...  
Keyword(s):  
Optical Properties ◽  
Molecular Crystal ◽  
Nonlinear Optical ◽  
Dielectric Material ◽  
Nonlinear Optical Properties ◽  
Optical Material ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

A supra-molecular crystal, 1-[C6H13NH][18-crown-6][ClO4] monohydrate, has been reported to show reversible dielectric anomalies and nonlinear optical properties, which suggests that it could be conceived as the potential switchable dielectric and non-linear optical material.

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.

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