Elucidation of structural, optical, thermal, and third-order NLO analysis of 4-picolinium succinate single crystals

IF 2.8 4区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Journal of Materials Science: Materials in Electronics Pub Date : 2024-12-16 DOI:10.1007/s10854-024-14007-z
S. M. Aneesha Kumari, S. E. Joema
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Abstract

The main purpose of this study is to use the experimental and theoretical slow evaporation solution growth technique to examine the structural behavior and NLO activity of a single crystal 4-Picolinium succinate (4PS). Single-crystal XRD investigation revealed the crystallographic system and lattice characteristics, indicating that the produced crystal corresponds to the triclinic system of space group P-1. Theoretically optimized parameters HOMO–LUMO and First-order hyperpolarizability 4PS were also analyzed. The crystal structure was stabilized by N–H…O and O–H…O bond interaction and its super molecular aggregation has been reported. The formed crystal was found to exhibit good crystalline perfection with a full-width at half maximum of 23.4 arc sec, according to high-resolution X-ray diffraction (HRXRD) examinations. Fourier transforms infrared (FTIR) analysis was used to identify the functional groups present in the grown crystal. UV–Visible spectral analysis of the title compound shows a lower cut-off wavelength at 220 nm and optical band gap of 4.7 eV was obtained from Tauc’s plot. Analysis of the 4PS crystal’s fluorescence behavior in the visible spectrum has shown that green color emission occurs at 535 nm. The TG/DTA shows that the studied compound is thermally stable up to 230 °C. The third-order optical nonlinearity of the 4PS crystal has been investigated by using Z-scan method with He–Ne laser pulses at the wavelength of 632 nm. The nonlinear refractive index (n2), nonlinear absorption coefficient (β), and third-order nonlinear susceptibility (χ(3)) are found to be 4.81* 10–19 cm2/W, 3.96* 10–12 cm2/W, and 1.43*10–13 esu, respectively. This signifies that the grown crystal has optical application.

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本研究的主要目的是利用实验和理论上的缓慢蒸发溶液生长技术,研究单晶琥珀酸 4-吡啶鎓(4PS)的结构行为和 NLO 活性。单晶 XRD 研究揭示了晶体的晶系和晶格特征,表明所制得的晶体属于空间群 P-1 的三菱系。此外,还分析了理论优化参数 HOMO-LUMO 和一阶超极化率 4PS。晶体结构通过 N-H...O 和 O-H...O 键的相互作用而稳定,其超分子聚集也已被报道。根据高分辨率 X 射线衍射(HRXRD)检查,发现所形成的晶体具有良好的结晶完美性,半最大全宽为 23.4 弧秒。傅立叶变换红外(FTIR)分析用于确定生长晶体中存在的官能团。标题化合物的紫外-可见光谱分析显示其截止波长较低,为 220 nm,根据陶氏图谱得出其光带隙为 4.7 eV。对 4PS 晶体在可见光谱中的荧光行为分析表明,在 535 纳米波长处会发出绿色荧光。TG/DTA 显示,所研究的化合物热稳定性高达 230 °C。利用波长为 632 nm 的氦氖激光脉冲,采用 Z 扫描法研究了 4PS 晶体的三阶光学非线性。结果发现,非线性折射率(n2)、非线性吸收系数(β)和三阶非线性电感(χ(3))分别为 4.81* 10-19 cm2/W、3.96* 10-12 cm2/W 和 1.43*10-13 esu。这表明生长出的晶体具有光学应用价值。
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来源期刊
Journal of Materials Science: Materials in Electronics
Journal of Materials Science: Materials in Electronics 工程技术-材料科学:综合
CiteScore
5.00
自引率
7.10%
发文量
1931
审稿时长
2 months
期刊介绍: The Journal of Materials Science: Materials in Electronics is an established refereed companion to the Journal of Materials Science. It publishes papers on materials and their applications in modern electronics, covering the ground between fundamental science, such as semiconductor physics, and work concerned specifically with applications. It explores the growth and preparation of new materials, as well as their processing, fabrication, bonding and encapsulation, together with the reliability, failure analysis, quality assurance and characterization related to the whole range of applications in electronics. The Journal presents papers in newly developing fields such as low dimensional structures and devices, optoelectronics including III-V compounds, glasses and linear/non-linear crystal materials and lasers, high Tc superconductors, conducting polymers, thick film materials and new contact technologies, as well as the established electronics device and circuit materials.
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