掺杂钪和钛的六胺具有显著的非线性光学特性:一项 DFT 研究

IF 2.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Structural Chemistry Pub Date : 2024-07-27 DOI:10.1007/s11224-024-02365-7
Maria Mazhar, Areeba Asif, Nimra Maqsood, Haroon Ahmad, Naveed Hamid Nawaz Khan, Muhammad Nouman
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引用次数: 0

摘要

本研究探讨了掺杂过渡金属钪(Sc)和钛(Ti)的己胺(HMT)的非线性光学(NLO)特性,为先进的光子器件展示了增强的 NLO 响应。该研究采用 ωB97XD 函数进行优化和计算,利用 DFT 和 TD-DFT 对几何参数、电子激发、激子结合能 (Eb) 和垂直电离能 (VIE) 进行了研究。高 VIE(3.25 至 4.52 eV)表明掺杂系统的稳定性增强。在设计的体系中,HOMO-LUMO 间隙从纯 HMT 的 10.69 eV 下降到 3.30 至 4.85 eV。这些体系表现出热力学稳定性,结合能为 3.51 至 4.27 kcal/mol,其中 Ti-HMT-Ti 最为稳定。利用两级近似法确定了线性极化率以及非线性第一和第二超极化率(α静态、β静态、γ静态),其中 Sc-HMT-Sc 的γ静态值最高(6546.63 au)。利用 TDM、EDDM 和 ESP 分别考察了轨道跃迁、电荷分布、亲电性和亲核性。PDOS 和 TDOS 揭示了 HOMO-LUMO 间隙的缩小,NCI 确定了弱相互作用以及紫外吸收光谱的拓宽和红移,所有这些都有利于所设计复合物的 NLO 响应。因此,这些材料显示出卓越的 NLO 特性,在光电应用中大有可为。
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Scandium and Titanium doped hexamine for remarkable nonlinear optical properties: a DFT study

This study explores the nonlinear optical (NLO) properties of hexamine (HMT) doped with transition metals scandium (Sc) and titanium (Ti), exhibiting enhanced NLO responses for advanced photonic devices. Employing ωB97XD functional for optimization and calculations, the study examines geometric parameters, electronic excitation, exciton binding energy (Eb), and vertical ionization energy (VIE) using DFT and TD-DFT. High VIE (3.25 to 4.52 eV) indicates enhanced stability in doped systems. The HOMO-LUMO gap decreases from 10.69 eV in pure HMT to 3.30 to 4.85 eV in the designed systems. These systems exhibit thermodynamic stability with binding energies 3.51 to 4.27 kcal/mol, and Ti-HMT-Ti being the most stable. A two-level approximation method is utilized to determine linear polarizability and nonlinear first and second hyperpolarizability (αstatic, βstatic, γstatic), which exhibits the highest γstatic (6546.63 au) value of Sc-HMT-Sc. Orbital transitions, charge distribution, electrophilicity, and nucleophilicity are examined using TDM, EDDM, and ESP, respectively. PDOS and TDOS provide insights into HOMO-LUMO gap reduction, NCI identifies the weak interactions and broadened and red-shifted UV absorption spectra, all are in the favour of NLO response of designed complexes. So, these materials show exceptional NLO properties and promising for optoelectronic applications.

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来源期刊
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
期刊介绍: Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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