nlo materials
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2022 ◽  
Author(s):  
Xiu-Ni Hua ◽  
Wan-Ying Zhang ◽  
Ping-Ping Shi

Switchable nonlinear optical (NLO) materials have aroused broad interest on account of their captivating optical and electronic properties. We demonstrate a novel perovskite-type crystal with exceptional hydrogen bond interactions that...


Author(s):  
Chunlan Tang ◽  
Wen-Hao Xing ◽  
Fei Liang ◽  
mengran sun ◽  
Jian Tang ◽  
...  

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...


2021 ◽  
Vol 37 (6) ◽  
pp. 1396-1408
Author(s):  
Sangeetha. R.K ◽  
Ayyappan. S S

In the current work, the vibrational frequencies, infrared intensities, molecular geometry and Raman scattering were determined and investigated using ab initio Hartree–Fock (HF) and density functional methods with a basis set of 6-311++ G (d, p) of the organic molecule under interpretation. The FT-IR and FT-Raman spectra of titled molecule have been recorded in the region 4000-400 cm-1 and 5000-70 cm-1, respectively. The optimized geometry structures (bond lengths and bond angles) achieved using HF shows the best result with the experimental values of the titled molecule. The frontier molecular orbitals help to distinguish chemical responsiveness and molecular kinetic steadiness, thus HOMO-LUMO analysis can be done using the quantum chemistry to improve thermodynamics. The electron density mapping to electrostatic potential surfaces were involved in finding the reactivity sites of the titled compound. With the help of Gauss view 5.0 and Chemcraft packages, the obtained outputs are analyzed. Hyperpolarizability and non-linear optical effect of isolated molecules of NLO materials are observed to be an extensive tool for molecular spectroscopy research. Therefore, for industrial application, Hyperpolarizability of the molecule is also studied.


2021 ◽  
Vol 8 ◽  
Author(s):  
Rehana Bano ◽  
Maria Asghar ◽  
Khurshid Ayub ◽  
Tariq Mahmood ◽  
Javed Iqbal ◽  
...  

Nonlinear optical (NLO) materials have spanned a large area of science and technology owning to their potential applications in optoelectronics. The invention of the first Ruby laser has sparked a fresh interest in the area of nonlinear optics. The computational designing and experimental synthesis of organic and inorganic NLO materials with higher order nonlinearities come into vogue in the field of materials science. To date, several strategies including metal ligand framework, push pull mechanism, diradical character, and so on have been devised to enhance the NLO response of materials. In addition, introduction of diffuse excess electrons is an efficient approach to design noncentrosymmetric materials for nonlinear optics. The current review highlights a systematic array of different computational studies (covering the last decade of intensive research work) for the theoretical designing of NLO materials. In the present review, theoretical designing from the simplest NLO material to the complex alkali, alkaline earth, transition, and superalkali doped nanomaterials is summarized. The emergence of excess electrons strategy has played a pivotal role in enhancing the NLO properties especially hyperpolarizabilities. We expect that this review will provide a better understanding of the NLO responses of nanoclusters, paving the way for the advancement of hi-tech NLO materials to meet the real challenges in optoelectronics.


2021 ◽  
Author(s):  
O.V. Smitiukh ◽  
O.V. Marchuk ◽  
Y.M. Kogut ◽  
V.O. Yukhymchuk ◽  
N.V. Mazur ◽  
...  

Abstract Non-linear optical (NLO) materials allow the production of the coherent laser beam in the difficult frequency ranges of the electromagnetic spectrum. Aiming to explore new classes of the NLO materials with high optical performance in the infrared (IR) region, in this work, we investigated the effect of the rare earth doping (Pr, Eu, Yb) on the crystal structure and optical properties of the Ag3AsS3 crystals. The performed analysis of the XRD patterns indicates that the rare earth elements are located in the Ag sites of the crystal lattice. As a result, the second harmonic generation (SHG) intensity, which determines the effectiveness of the NLO materials, increases with the increase of rare earth dopant content up to 1.0 %. Using the absorption analysis and Raman spectroscopy, we show that the increase in the SHG intensity can be related to the slight decrease of the bandgap, as well as with the increased electron-phonon interaction in rare-earth-doped Ag3AsS3 crystals. Considering the discovered enhancement of the SHG intensity, accompanied by the low melting temperature, this work offers rare-earth-doped Ag3AsS3 crystals as potential candidates for the non-linear optical applications for the infrared frequency range.


Molecules ◽  
2021 ◽  
Vol 26 (22) ◽  
pp. 6920
Author(s):  
Mubeen Mumtaz ◽  
Nasir Rasool ◽  
Gulraiz Ahmad ◽  
Naveen Kosar ◽  
Umer Rashid

The interest in the NLO response of organic compounds is growing rapidly, due to the ease of synthesis, availability, and low loss. Here, in this study, Cu(II)-catalyzed selective N-arylation of 2-aminobenzoimidazoles derivatives were achieved in the presence of different bases Et3N/TMEDA, solvents DCM/MeOH/H2O, and various aryl boronic acids under open atmospheric conditions. Two different copper-catalyzed pathways were selected for N-arylation in the presence of active nucleophilic sites, providing a unique tool for the preparation of NLO materials, C-NH (aryl) derivatives of 2-aminobenzoimidazoles with protection and without protection of NH2 group. In addition to NMR analysis, all synthesized derivatives (1a–1f and 2a–2f) of 5-bromo 2-amino benzimidazole (1) were computed for their non-linear optical (NLO) properties and reactivity descriptor parameters. Frontier molecular orbital (FMO) analysis was performed to get information about the electronic properties and reactivity of synthesized compounds.


ACS Omega ◽  
2021 ◽  
Author(s):  
Sunaina Wajid ◽  
Naveen Kosar ◽  
Faizan Ullah ◽  
Mazhar Amjad Gilani ◽  
Khurshid Ayub ◽  
...  

2021 ◽  
Vol 8 (8) ◽  
pp. 210570
Author(s):  
Muhammad Khalid ◽  
Muhammad Usman Khan ◽  
Iqra Shafiq ◽  
Riaz Hussain ◽  
Akbar Ali ◽  
...  

A donor–π–acceptor type series of Triphenylamine–dicyanovinylene-based chromophores ( DPMN1–DPMN11 ) was designed theoretically by the structural tailoring of π-linkers of experimentally synthesized molecules DTTh and DTTz to exploit changes in the optical properties and their nonlinear optical materials (NLO) behaviour. Density functional theory (DFT) computations were employed to understand the electronic structures, absorption spectra, charge transfer phenomena and the influence of these structural modifications on NLO properties. Interestingly, all investigated chromophores exhibited lower band gap (2.22–2.60 eV) with broad absorption spectra in the visible region, reflecting the remarkable NLO response. Furthermore, natural bond orbital (NBO) findings revealed a strong push–pull mechanism in DPMN1–DPMN11 as donor and π-conjugates exhibited positive, while all acceptors showed negative values. Examination of electronic transitions from donor to acceptor moieties via π-conjugated linkers revealed greater linear (〈 α 〉 = 526.536–641.756 a.u.) and nonlinear ( β tot = 51 313.8–314 412.661 a.u.) response. It was noted that the chromophores containing imidazole in the second p-linker expressed greater hyperpolarizability when compared with the ones containing pyrrole. This study reveals that by controlling the type of π-spacers, interesting metal-free NLO materials can be designed, which can be valuable for the hi-tech NLO applications.


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