Investigation on growth, structural, spectral, optical, thermal, third order nonlinear optical and DFT studies of dibenzoylmethane single crystal for photonic and optoelectronic applications

IF 2.8 4区 工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Journal of Materials Science: Materials in Electronics Pub Date : 2024-11-08 DOI:10.1007/s10854-024-13770-3
V. Ramya, Hemamalini Rajagopal, T. Arivazhagan, P. Karuppasamy
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Abstract

An organic dibenzoylmethane single crystal was grown by slow evaporation method. Single crystal X-ray diffraction studies reveal that dibenzoylmethane crystal has an orthorhombic crystal structure and its unit cell parameters are a = 10.875 (± 0.004) Å, b = 8.769 (± 0.003) Å, c = 24.460 (± 0.009) Å, α = β = γ = 90° and volume = 2335 Å3. Density functional theory (DFT) was used to calculate the optimized geometry, vibrational frequencies and electronic properties of the title compound. The fundamental vibrational analysis of the molecule obtained in FTIR spectra are compared with the theoretical results computed by DFT. The results obtained from UV–Vis–NIR spectroscopic transmittance spectra are in good agreement with theoretically obtained values using DFT method. The lower cut off wavelength and large band gap value of 4.48 eV of the crystal ensures its applications for optoelectronic devices. DFT was also used to report HOMO–LUMO bandgap energy, stability of the molecule by investigating NBO analysis, electrophilic and nucleophilic regions were identified using MEP map, topological research ELF and LOL to find bonding zone and weakest interactions in dibenzoylmethane. The atomic charge values of dibenzoylmethane were computed in Mulliken’s population analysis. The thermal stability of the crystal was studied using TG/DTA analysis. The material shows major weight losses of around 90% in the temperature between 79 °C and 270 °C. The fluorescence spectrum indicates that the crystal has emission at 401 nm and 602 nm wavelengths in visible region. The third order nonlinear susceptibility (χ3) = 3.65 × 10–5 esu, nonlinear refractive index (n2) = 6.42 × 10–8 cm2/W and nonlinear absorption coefficient (β) = 7.2 × 10–4 cm/W of the grown crystal were determined using Z-scan technique. According to these results the dibenzoylmethane crystal could be suitable for optoelectronic and photonic applications.

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用于光子和光电应用的二苯甲酰甲烷单晶的生长、结构、光谱、光学、热学、三阶非线性光学和 DFT 研究调查
通过缓慢蒸发法生长出了有机二苯甲酰甲烷单晶。单晶 X 射线衍射研究表明,二苯甲酰甲烷晶体具有正方晶结构,其单胞参数为 a = 10.875 (± 0.004) Å,b = 8.769 (± 0.003) Å,c = 24.460 (± 0.009) Å,α = β = γ = 90°,体积 = 2335 Å3。密度泛函理论(DFT)用于计算标题化合物的优化几何形状、振动频率和电子特性。傅立叶变换红外光谱中获得的分子基本振动分析结果与 DFT 计算的理论结果进行了比较。紫外-可见-近红外光谱的透射光谱结果与使用 DFT 方法计算得出的理论值十分吻合。该晶体较低的截止波长和 4.48 eV 的较大带隙值确保了其在光电器件中的应用。还利用 DFT 报告了 HOMO-LUMO 带隙能,通过研究 NBO 分析了分子的稳定性,利用 MEP 图确定了亲电区和亲核区,通过拓扑研究 ELF 和 LOL 找到了二苯甲酰基甲烷中的成键区和最弱相互作用。用 Mulliken 群体分析法计算了二苯甲酰甲烷的原子电荷值。利用 TG/DTA 分析法研究了晶体的热稳定性。在 79 °C 至 270 °C 的温度范围内,该材料的重量损失约为 90%。荧光光谱显示,该晶体在可见光区域的 401 nm 和 602 nm 波长处有发射。利用 Z 扫描技术测定了生长晶体的三阶非线性感度 (χ3) = 3.65 × 10-5 esu、非线性折射率 (n2) = 6.42 × 10-8 cm2/W 和非线性吸收系数 (β) = 7.2 × 10-4 cm/W。根据这些结果,二苯甲酰甲烷晶体可适用于光电和光子应用。
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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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