Unveiling CsInTiO₄ quantum dots: A novel wide-band-gap material with exceptional nonlinear optical properties

IF 3.1 3区 物理与天体物理 Q2 Engineering
Optik Pub Date : 2025-09-22 DOI:10.1016/j.ijleo.2025.172544
M.A.M. El-Mansy , M.S. El-Bana , Ashwani Kumar , Pankaj Sharma
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引用次数: 0

Abstract

A comprehensive detailed theoretical investigation into structural, optical, and optoelectronic properties of caesium indium titanate (CsInTiO₄) quantum dots (QDs), modelled with a unit cell size of approximately 15 Å. As a structural analogy of CsAlTiO₄, CsInTiO₄ crystallizes in a monoclinic phase with space group (P21/N), as confirmed by X-ray diffraction (XRD) analysis. The material exhibits a wide optical band gap (5.33eV), classifying it as a robust wide-band-gap insulator. Optical dispersion behavior was analyzed using the Wemple-DiDomenico model, yielding a high single-oscillator energy (E=7.68eV) and oscillator strength of (f=35.8eV²), indicative of strong ionic character and electronic stability. Furthermore, nonlinear optical (NLO) characterization revealed a significant third-order susceptibility (χ(3)) and a high nonlinear refractive index (n2), highlighting the material’s strong nonlinear response. Such insights, supported by both theoretical simulations and XRD data, represent the 1st detailed exploration of CsInTiO₄-QDs, laying the ground for upcoming experiments. These numerical benchmarks not only establish CsInTiO₄-QDs as a wide-band-gap insulator but also underscore their exceptional potential for UV optoelectronic and nonlinear optical applications.
CsInTiO₄量子点:一种具有特殊非线性光学特性的新型宽带隙材料
对钛酸铯铟(CsInTiO₄)量子点(QDs)的结构、光学和光电子特性进行了全面详细的理论研究,模拟的单位电池尺寸约为15 Å。通过x射线衍射(XRD)分析证实,CsInTiO₄的结晶结构与CsAlTiO _4类似,为单斜相,具有空间基团(P21/N)。该材料显示出宽的光学带隙(5.33eV),将其归类为坚固的宽带隙绝缘体。利用wemule - didomenico模型分析了其光色散行为,得到了高单振子能量(E 0 =7.68eV)和振子强度(f=35.8eV²),表明其具有强离子特性和电子稳定性。此外,非线性光学(NLO)表征显示了显著的三阶磁化率(χ(3))和高非线性折射率(n2),突出了材料的强非线性响应。这些见解得到了理论模拟和XRD数据的支持,代表了对CsInTiO₄-QDs的第一次详细探索,为即将进行的实验奠定了基础。这些数值基准不仅确立了CsInTiO 4 -QDs作为宽带隙绝缘体的地位,而且强调了它们在紫外光电和非线性光学应用中的特殊潜力。
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来源期刊
Optik
Optik 物理-光学
CiteScore
6.90
自引率
12.90%
发文量
1471
审稿时长
46 days
期刊介绍: Optik publishes articles on all subjects related to light and electron optics and offers a survey on the state of research and technical development within the following fields: Optics: -Optics design, geometrical and beam optics, wave optics- Optical and micro-optical components, diffractive optics, devices and systems- Photoelectric and optoelectronic devices- Optical properties of materials, nonlinear optics, wave propagation and transmission in homogeneous and inhomogeneous materials- Information optics, image formation and processing, holographic techniques, microscopes and spectrometer techniques, and image analysis- Optical testing and measuring techniques- Optical communication and computing- Physiological optics- As well as other related topics.
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