An investigation on spectroscopic, linear and nonlinear optical parameters of a potential NLO compound

IF 3.3 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Optical and Quantum Electronics Pub Date : 2024-11-20 DOI:10.1007/s11082-024-06915-5

Adil Başoğlu, Nazmiye Öner, Davut Avcı, Ömer Tamer, Yusuf Atalay

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Abstract

In this study, the theoretical calculations on 2-[2-(2,4-dimethoxy-phenyl)-vinyl]-1-ethyl-pyridinium iodide (DMPI), which was previously synthesized and experimentally examined, were performed and compared with the corresponding experimental results. The optimized geometrical parameters, vibrational frequencies, ¹H and ¹³C-NMR chemical shifts, HOMO-LUMO and the optical band gap energies of DMPI compound were obtained theoretically by using B3LYP and HSEh1PBE methods with LANL2DZ basis set. The other important optical properties such as refractive index, extinction coefficient, conductivity, dielectric constant, VELF and SELF were investigated using experimental and theoretical spectra. The dipole moment, the mean polarizability, the third-order susceptibility, first and second-order hyperpolarizabilities and nonlinear refractive index parameters were also computed at HSEh1PBE/LANL2DZ and B3LYP/LANL2DZ levels respectively. According to the values of theoretical NLO parameters, DMPI compound indicates high NLO efficiency, as expressed in the experimental study. Hence DMPI appears to be a promising candidate for electro-optic, photonic and NLO applications.

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一种潜在 NLO 化合物的光谱、线性和非线性光学参数研究

本研究对之前合成并经实验检验的 2-[2-(2,4-二甲氧基苯基)-乙烯基]-1-乙基吡啶鎓碘化物（DMPI）进行了理论计算，并与相应的实验结果进行了比较。通过采用 LANL2DZ 基集的 B3LYP 和 HSEh1PBE 方法，从理论上得到了 DMPI 化合物的优化几何参数、振动频率、1H 和 13C-NMR 化学位移、HOMO-LUMO 和光带隙能。利用实验和理论光谱研究了折射率、消光系数、电导率、介电常数、VELF 和 SELF 等其他重要光学性质。此外，还分别在 HSEh1PBE/LANL2DZ 和 B3LYP/LANL2DZ 水平上计算了偶极矩、平均极化率、三阶电感、一阶和二阶超极化率以及非线性折射率参数。根据 NLO 理论参数值，DMPI 化合物具有较高的 NLO 效率，这一点在实验研究中也有所体现。因此，DMPI 似乎是电光、光子和 NLO 应用的一个有前途的候选化合物。

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来源期刊

Optical and Quantum Electronics 工程技术-工程：电子与电气

CiteScore

4.60

自引率

20.00%

发文量

810

审稿时长

3.8 months

期刊介绍： Optical and Quantum Electronics provides an international forum for the publication of original research papers, tutorial reviews and letters in such fields as optical physics, optical engineering and optoelectronics. Special issues are published on topics of current interest. Optical and Quantum Electronics is published monthly. It is concerned with the technology and physics of optical systems, components and devices, i.e., with topics such as: optical fibres; semiconductor lasers and LEDs; light detection and imaging devices; nanophotonics; photonic integration and optoelectronic integrated circuits; silicon photonics; displays; optical communications from devices to systems; materials for photonics (e.g. semiconductors, glasses, graphene); the physics and simulation of optical devices and systems; nanotechnologies in photonics (including engineered nano-structures such as photonic crystals, sub-wavelength photonic structures, metamaterials, and plasmonics); advanced quantum and optoelectronic applications (e.g. quantum computing, memory and communications, quantum sensing and quantum dots); photonic sensors and bio-sensors; Terahertz phenomena; non-linear optics and ultrafast phenomena; green photonics.