THEORETICAL STUDY ON THE SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF C,B-SUBSTITUTED CARBORANE CONJUGATED DERIVATIVES

2012 ◽  
Vol 11 (05) ◽  
pp. 1121-1133 ◽  
Author(s):  
YAN LIU ◽  
GUOCHUN YANG ◽  
SHILING SUN ◽  
FEI YU ◽  
ZHONGMIN SU ◽  
...  
Keyword(s):  
Density Functional ◽  
Nonlinear Optical ◽  
Transition Energy ◽  
Energy Transition ◽  
Second Order ◽  
Orbital Energy ◽  
First Hyperpolarizability ◽  
Structure Property ◽  
Functional Theory ◽  
Nlo Materials

To systemically investigate structure–property relationship and design excellent nonlinear optical (NLO) material, the second-order NLO properties of a series of C,B -substituted carborane conjugated derivatives have been studied by density functional theory (DFT). The static first hyperpolarizabilities (βtot) were calculated at the M05-2X/6-31+G* level of theory. The results show that the βtot values gradually increase with the increasing of the conjugation length, especially the introduction of ferrocene. It is found that 1,3-benzo-o-carborane-ferrocene (2h) has the largest first hyperpolarizability (55.968 × 10-30 esu), which is 150 times larger than that of benzocarborane (1a). This means that the static first hyperpolarizabilities of the studied compounds can be substantially increased by structural modification. A basis for understanding the origin of these large NLO responses is proposed based on consideration of the frontier molecular orbitals (FMOs), orbital energy, transition energy of the studied compounds, and the two-state mode. The lower transition energy and larger oscillator strength play an important role in increasing the first hyperpolarizability value. This study may evoke possible ways to design preferable NLO materials.

Theoretical exploration to the cation effect on the second-order nonlinear optical properties of Strandberg-type polyoxometalates

2015 ◽  
Vol 14 (01) ◽  
pp. 1550007 ◽  
Author(s):  
Ting Zhang ◽  
Wei Guan ◽  
Shizheng Wen ◽  
Tengying Ma ◽  
Likai Yan ◽  
...  
Keyword(s):  
Density Functional ◽  
Nonlinear Optical ◽  
Dft Method ◽  
Transition Metal Ions ◽  
Second Order ◽  
Functional Theory ◽  
Cation Effect ◽  
Nlo Response ◽  
Polar Materials ◽  
Nlo Materials

The combination of cations with octahedral coordinated d0 transition metal ions has been proved to be an effective way for designing new polar materials. So we investigate the second-order nonlinear optical (NLO) properties of Strandberg-type polyoxometalates (POMs) with alkali metal cations M 6 Mo 5 X 2 O 23 ( M = K +, Rb +, Cs +; X = P , As ) and M 4 M o5 X 2 O 21 ( M = K +, Rb +, Cs +; X = S , Se , Te ) by density functional theory (DFT) method. The calculated results show that this kind of Strandberg-type POMs possesses remarkably large molecular second-order NLO polarizability, especially for the Cs 6 Mo 5 P 2 O 23 (system Ic), which has a computed β0 value of 12526 a.u. and might be an excellent second-order NLO material. Moreover, the cations have important impact on the second-order NLO polarizabilities. Therefore, a careful choice of appropriate cations may allow the control of the second-order NLO response on these Strandberg-type POMs, which may provide a new route to design efficient NLO materials.

scholarly journals Density Functional Theory Predictions of the Nonlinear Optical (NLO) Properties in Triphenylamine based α-Cyanocinnamic Acid Compounds: Effect of Fluorine on NLO Response

2019 ◽  
Vol 62 (3) ◽  
Author(s):  
Muhammad Ramzan Saeed Ashraf Janjua Janjua
Keyword(s):  
Phenyl Ring ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Second Order ◽  
Functional Theory ◽  
Nlo Properties ◽  
Nlo Response ◽  
Nlo Materials ◽  
Cyanocinnamic Acid ◽  
Insight Into

In this study, the energy gaps, second-order nonlinear optical (NLO) properties and dipole polarizabilities of triphenylamine based α-cyanocinnamic acid acetylene derivatives have been investigated via using time-dependent density functional response theory. These compounds were designed theoretically by fluorine (F) atom substitution at different positions of phenyl ring end of the α-cyanocinnamic acid segment. The results have indicated that the systems substituted by fluorine show remarkable NLO second-order response, especially D4 system with computed static second-order polarizability (βtot) of 70537.95 (a.u). Hence, these materials have the likelihood to be an excellent second-order nonlinear optical (NLO) materials. The βtot value suggests that along the x-axis the charge transfer (CT) from triphenylamine to α-cyanocinnamic acid (D-A) plays a key role in NLO response; whereas α-cyanocinnamic acid acts as an acceptor (A) and triphenylamine acts as a donor (D) in all the studied systems. Incorporation of an electron acceptor (F) at the phenyl ring end of the α-cyanocinnamic acid segment increases the computed βtot values. The present investigation therefore provides an important insight into the remarkably greater NLO properties of α-cyanocinnamic acid and triphenylamine attached via acetylene.

THEORETICAL INVESTIGATION ON SECOND-ORDER NONLINEAR OPTICAL PROPERTIES AND REDOX-SWITCHING OF PHENYL NITRONYL-NITROXIDE RADICAL DERIVATIVES

2012 ◽  
Vol 11 (05) ◽  
pp. 1075-1088 ◽  
Author(s):  
XIAOFENG DU ◽  
NANA MA ◽  
SHILING SUN ◽  
GUOCHUN YANG ◽  
YONGQING QIU
Keyword(s):  
Density Functional ◽  
Nonlinear Optical ◽  
Transition Energy ◽  
Nitroxide Radical ◽  
Second Order ◽  
Nitronyl Nitroxide ◽  
Functional Theory ◽  
Redox Switching ◽  
Nlo Switching ◽  
Homo Lumo

The static second-order nonlinear optical (NLO) properties on a series of phenyl nitronyl-nitroxide (NN) radical derivatives were investigated using density functional theory (DFT). It is found that the first hyperpolarizabilities of these systems are sensitive to the substituents, and system 4a containing of a two-dimensional (2D) substituent possesses the largest βtot value of 83.134 × 10-30 esu. Meanwhile, the time-dependent (TD)-PBE1PBE calculations indicate that low transition energy can enhance the NLO responses. As a result of the reversible one-electron oxidizations of these systems, the redox switching of the NLO responses of systems 1a–5a have also been studied. The βtot value of system 2b′ is about 20.75 times larger than that of 2a due to the larger degree of conjugation, which provides a possibility of NLO switching. According to the analysis of the frontier molecular orbitals (FMO), oxidization reduces the HOMO–LUMO gap and changes charge transfer (CT) direction.

A Theoretical Investigation on Second-Order NLO Properties of Organic Substitutions of [Mo6O19]2- and [MoW5O19]2-

2019 ◽  
Vol 960 ◽  
pp. 268-273
Author(s):  
Qi Li ◽  
Xiu Hua Yuan
Keyword(s):  
Molecular Structure ◽  
High Performance ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Second Order ◽  
Functional Theory ◽  
Nlo Properties ◽  
Potential Applications ◽  
Nlo Materials ◽  
Different Parts

In this study, density functional theory (DFT) was used to calculate second-order polarizabilities and second-order polarizabilities densities of a series of organic substitution for Lindqvist-type polyoxometalates (POMs), and the nonlinear optical (NLO) properties was also analyzed. We found that βzzz has the main contribution to β value. The expansion of molecular structure on z-axis greatly increased second-order polarizabilities. Both the size of the organic segments and metal hybridization exert an influence on β value. The analysis on the second-order polarizabilities density is used to explain the NLO phenomenon. In the present investigation, metal hybridization and π-conjugation changed the contribution of βzzz value from different parts. The results of this work will contribute to the potential applications in high-performance NLO materials.

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.

Development of nonlinear optical materials promoted by density functional theory simulations

2014 ◽  
Vol 28 (27) ◽  
pp. 1430018 ◽  
Author(s):  
Xingxing Jiang ◽  
Lei Kang ◽  
Siyang Luo ◽  
Pifu Gong ◽  
Ming-Hsien Lee ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Functional Materials ◽  
Dft Method ◽  
Structural Features ◽  
Great Success ◽  
Structure Property ◽  
Functional Theory ◽  
Nlo Property

Nonlinear optical (NLO) crystals are very important optoelectronic functional materials and their developments have significantly contributed to the progress of laser science and technology for decades. In order to explore new NLO crystals with superior performances, it is greatly desirable to understand the intrinsic relationship between the macroscopic optical properties and microscopic structural features in crystals. In this paper, the applications of density functional theory (DFT) method to the elucidation of the structure-property relationship and to the exploration on novel NLO materials in the ultraviolet and infrared spectrum regions are reviewed. The great success in the linear and NLO property predictions has been achieved using the first-principles computational simulations, and the mechanism understanding obtained by various analysis tools can give substantial guidance to the search and design of new NLO crystals.

scholarly journals Electronic And Nonlinear Optical Features of Inorganic Ga12N12 Nanocage Decorated With Alkali Metals (Li, Na and K)

2021 ◽  
Author(s):  
Azadeh Jamshidi ◽  
Zeinab Biglari
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Alkali Metals ◽  
Nonlinear Optical ◽  
Interaction Energies ◽  
First Hyperpolarizability ◽  
Negative Interaction ◽  
Functional Theory ◽  
Nlo Properties ◽  
Homo Lumo

Abstract The effect of alkali metals (Li, Na and K) interaction on the nonlinear optical response (NLO) of Ga12N12 nanocage has been performed using density functional theory (DFT) calculations. The results show that the exo-M@Ga12N12 structures are energetically favorable with negative interaction energies in the range of ‒1.50 to ‒2.28 eV. The electronic properties of decorated structures are strongly sensitive to interaction with the alkali metals. The HOMO-LUMO gap of Ga12N12 is reduced by about 70% due to the decoration with alkali metals. It is obtained that the adsorption of alkali metals over the tetragonal ring of Ga12N12 nanocage remarkably enhances the first hyperpolarizability up to 6.5×104 au. The results display that decorating Ga12N12 nanocage with alkali metals can be introduced it as a novel inorganic nanomaterial with significant NLO properties.

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