Second-order NLO responses of two-cavity inorganic electrides Lin@B20H26 (n = 1, 2): evolutions with increasing excess electron number and various B–B connection sites of B20H26

2017 ◽  
Vol 19 (3) ◽  
pp. 2557-2566 ◽  
Author(s):  
Nana Ma ◽  
Jinjin Gong ◽  
Shujun Li ◽  
Jie Zhang ◽  
Yongqing Qiu ◽  
...  
Keyword(s):  
Second Order ◽  
Excess Electron ◽  
Electron Number ◽  
Nlo Response ◽  
Nlo Materials

Inorganic electrides Lin@B20H26 could be NLO materials because of their better performance on the magnitude of β0 and modulation of the NLO response.

Tuning Second-Order Non-linear (NLO) Optical Response of Organoimido-Substituted Hexamolybdates through Halogens: Quantum Design of Novel Organic-Inorganic Hybrid NLO Materials

2010 ◽  
Vol 63 (5) ◽  
pp. 836 ◽  
Author(s):  
Muhammad Ramzan Saeed Ashraf Janjua ◽  
Zhong-Min Su ◽  
Wei Guan ◽  
Chun-Guang Liu ◽  
Li-Kai Yan ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Phenyl Ring ◽  
Density Functional ◽  
Organic Ligand ◽  
Second Order ◽  
Inorganic Hybrid ◽  
Nlo Properties ◽  
Nlo Response ◽  
Non Linear ◽  
Nlo Materials

The second-order non-linear optical (NLO) response of organoimido-substituted hexamolybdates has been tuned from 218.61 × 10–30 to 490.10 × 10–30 esu. The dipole polarizabilities and second-order nonlinear optical (NLO) properties of organoimido derivatives of hexamolybdates have been investigated by using the time-dependent density functional response theory (TDDFT). The electron withdrawing ability of F (fluorine) has played an important role in tuning the second-order NLO response in this class of organic-inorganic hybrid compounds; particularly system 6 [Mo6O18(NC16H8F2(CF3)2I)]2– with the static second-order polarizability (βvec ) computed to be 490.10 × 10–30 esu. Thus, our studied systems have the feasibility to be excellent tuneable second-order NLO materials. The analysis of the major contributions to the βvec value suggests that the charge transfer (CT) from POM to organic ligand (D-A) along the z-axis has been enhanced with addition of F atoms at the end phenyl ring which directs head (POM) to tail (fluorinated ring) charge transfer. The computed βvec values have been tuned by incorporation of different halogen atoms at the end phenyl ring of organoimido segment. Furthermore, substitution of two trifluoromethyl (–CF3) groups sideways along with iodine (I) at the terminus of end phenyl ring in the organoimido ligand has a striking influence on tuning the optical non-linearity, as CT from POM to the organoimido ligand was significantly increased. These systematic small changes in molecular composition by substitution of different halogen groups leads to a tuning the NLO response; the so-called ‘ripple effect’ catches this point nicely. Thus, the present investigation provides thought provoking insight into the tuneable NLO properties of organoimido-substituted hexamolybdates.

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 study on thiophene-based double helicenes with intrinsic large second-order nonlinear optical response

RSC Advances ◽  
2016 ◽  
Vol 6 (88) ◽  
pp. 84705-84711 ◽  
Author(s):  
Yanling Si ◽  
Xinyu Zhao ◽  
Ziyi Su ◽  
Guochun Yang
Keyword(s):  
Electronic Structures ◽  
Nonlinear Optical ◽  
Theoretical Study ◽  
Optical Response ◽  
Second Order ◽  
Nonlinear Optical Response ◽  
High Transparency ◽  
Nlo Response ◽  
Nlo Materials

In view of the intrinsic non-centrosymmetric electronic structures, high transparency, and the large second-order NLO response values, the studied thiophene-based double helicenes are expected to be excellent second-order NLO materials.

Second-order NLO response in chiral ferroelectric liquid crystals: Molecular and bulk consideration

2021 ◽  
pp. 115328
Author(s):  
Stijn van Cleuvenbergen ◽  
Griet Depotter ◽  
Koen Clays ◽  
Przemysław Kędziora
Keyword(s):  
Liquid Crystals ◽  
Second Order ◽  
Ferroelectric Liquid Crystals ◽  
Nlo Response

DFT study of effect of substituents on second-order NLO response of novel BODIPY dyes

2021 ◽  
Vol 140 (5) ◽  
Author(s):  
Huimin Kang ◽  
Jinting Ye ◽  
Hongqiang Wang ◽  
Yuan Zhang ◽  
Yongqing Qiu
Keyword(s):  
Second Order ◽  
Dft Study ◽  
Effect Of Substituents ◽  
Nlo Response

Structural Modification from Centrosymmetric Rb4Hg2Ge2S8 to Noncentrosymmetric (Na3Rb)Hg2Ge2S8: Mixed Alkali-metals Strategy for Infrared Nonlinear Optical Material Design

2022 ◽  
Author(s):  
Chunlan Tang ◽  
Wen-Hao Xing ◽  
Fei Liang ◽  
mengran sun ◽  
Jian Tang ◽  
...  
Keyword(s):  
Alkali Metals ◽  
Nonlinear Optical ◽  
Structural Modification ◽  
Material Design ◽  
Second Order ◽  
Optical Material ◽  
Nonlinear Optical Material ◽  
Mixed Alkali ◽  
New Strategy ◽  
Nlo Materials

Noncentrosymmetric (NCS) structure is the precondition for second-order nonlinear optical (NLO) materials. In this work, we present a new strategy for constructing NCS structures, that mixed alkali-metals made a new...

DFT STUDY ON SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF THE DERIVATIVES OF DISUBSTITUTED SEVEN-VERTEX COBALTACARBORANE METALLOCENYL

2010 ◽  
Vol 09 (01) ◽  
pp. 219-231 ◽  
Author(s):  
XIAODONG LIU ◽  
YONGQING QIU ◽  
SHILING SUN ◽  
CHUNGUANG LIU ◽  
ZHONGMIN SU
Keyword(s):  
Nonlinear Optical ◽  
Membered Ring ◽  
Second Order ◽  
Meta Position ◽  
Nlo Response ◽  
B3lyp Method ◽  
Acceptor Group ◽  
Calculation Results ◽  
Optimum Model ◽  
Derivatives Of

DFT B3LYP method was employed to calculate the second-order nonlinear optical (NLO) responses of the derivatives of disubstituted seven-vertex cobaltacarborane metallocenyl. The results show that cobaltacarborane metallocenyl plays a pushing/pulling role and a bridge role to transfer electron in these molecules. The five-membered ring of cyclopentadiene is more beneficial to increase second-order NLO response than the five-membered ring composed of two C atoms and three B atoms in cobaltacarborane. Moreover, the second-order NLO response is more powerful when one substituent containing electron donor group and one substituent containing electron acceptor group are located at meta position. Accordingly, among the nine models, model c2 is the optimum model with largest value of βtot. The calculation results also show that cobaltacarborane metallocenyl and ferrocene parts play the same roles to increase second-order NLO response. Thus, cobaltacarborane metallocenyl can be a promising second-order NLO material.

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