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.

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 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.

Switchable second-order nonlinear optical response of platinum-sensitized dithienylethenes

2019 ◽  
Vol 18 (04) ◽  
pp. 1950022
Author(s):  
Xiao-Yun Liu ◽  
Zhi-Yuan Shi ◽  
Jin-Ting Ye ◽  
Hui-Ying Wang ◽  
Hong-Qiang Wang ◽  
...  
Keyword(s):  
Density Functional ◽  
Nonlinear Optical ◽  
Dft Method ◽  
Second Order ◽  
Computational Formula ◽  
Functional Theory ◽  
Nlo Properties ◽  
Closed Ring ◽  
The Density Functional Theory ◽  
Ring Complexes

The electronic structure and the nonlinear optical (NLO) properties of a series of platinum-sensitized dithienylethenes (DTEs) were investigated by using the density functional theory (DFT) method. DFT calculations reveal that the second-order NLO properties of complexes significantly increase with the DTE ligand being directly linked with terpyridine–Pt(II) complexes. Due to the good [Formula: see text]-conjugated characteristics, closed-ring complexes possess much larger second-order NLO properties than the corresponding open-ring complexes. The computational [Formula: see text] values are in the order of 3c ([Formula: see text] esu) [Formula: see text] 3o ([Formula: see text] esu) [Formula: see text] 4c ([Formula: see text] esu) [Formula: see text] 4o ([Formula: see text] esu) [Formula: see text] 1 ([Formula: see text] esu) [Formula: see text] 2c ([Formula: see text] esu) [Formula: see text] 2o ([Formula: see text] esu). Among all calculated platinum-sensitized dithienylethenes, 3c has the largest second-order NLO properties. The 4c and 4o have almost the same [Formula: see text] values and the [Formula: see text] value of 4o is slightly larger than that of 2o because the ether bonds can significantly prevent charge transfer within the complexes.

THE INVESTIGATION ON ELECTRONIC STRUCTURE AND SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF II–VI SEMICONDUCTOR CLUSTERS BY TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

2007 ◽  
Vol 06 (03) ◽  
pp. 585-594 ◽  
Author(s):  
YONGQING QIU ◽  
XIAOHONG WANG ◽  
YICHUN LIU ◽  
GUOCHUN YANG ◽  
HUI CHEN
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Second Order ◽  
Time Dependent ◽  
Basis Sets ◽  
Functional Theory ◽  
Nlo Properties ◽  
Semiconductor Clusters ◽  
Dependent Density

Time-dependent density functional theory (TD-DFT) formalism is employed to calculate the electronic spectra of A 3 B 3 II–VI semiconductor clusters based on the geometrical structures optimized at DFT-B3LYP level. Moreover, their second-order nonlinear optical (NLO) properties are performed by TD-B3LYP combined with sum-over-states (SOS) formula. The calculation results indicate that it is necessary to consider the effective core potential and electron correlation effects when the basis sets are chosen for the heavy atoms. In addition, the results show that the transition energies and HOMO–LUMO gaps of the A 3 B 3 II–VI semiconductor clusters decrease, while the second-order nonlinear optical responses increase with the increasing of VI-group ionic radius. As a result, the SOS formula is valuable to calculate the βμ in the summation of 120 states. Meanwhile, charge transfers from the π bonding to π anti-bonding orbitals between II and VI group atoms significantly contribute to the second-order NLO properties.

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.

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