ZnO 晶体的偏振和非偏振拉曼光谱：纳米材料晶体生长和晶面取向的测定方法,Journal of Raman Spectroscopy

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ZnO 晶体的偏振和非偏振拉曼光谱：纳米材料晶体生长和晶面取向的测定方法
Journal of Raman Spectroscopy ( IF 2.4 ) Pub Date : 2021-05-21 , DOI: 10.1002/jrs.6148
Jakob Thyr ₁ , Lars Österlund ₁ , Tomas Edvinsson ₁

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晶体取向和暴露表面小面的分析和确定仍然是纳米材料科学中的一个挑战。在这项工作中，我们表明偏振和非偏振拉曼光谱可以成为确定晶面方向的有用工具，并且可以方便地应用于仅受激发激光衍射极限限制的空间维度。该方法以纤锌矿结构的 ZnO 为例。三个不同的晶面，(0001)、(1 $骨灰盒：x-wiley：03770486：媒体：jrs6148：jrs6148-math-0007$ 00) 和 (11) $骨灰盒：x-wiley：03770486：媒体：jrs6148：jrs6148-math-0008$ 0), 用角分辨偏振拉曼光谱研究 ZnO。主要拉曼峰的偏振方向依赖性被表征并与晶格中的实验振动模式相关，并通过使用两种不同混合函数的密度泛函理论 (DFT) 计算得到证实。通过利用模式的对称性和光激活声子的拉曼强度差异，推导出一个简单的模型来确定极性和非极性晶体取向之间的关系。结果被概括为允许使用具有非偏振光源的拉曼光谱进行峰值强度比分析，使其与拉曼映射兼容，以及使用该模型确定纳米 ZnO 的晶面方向和暴露的晶面的能力和其他纳米材料的等效模型的能力进行批判性讨论。由于该方法允许使用非偏振光源，近场激发和局部等离子体可以在扩展中用于确定晶体取向和尺寸远小于衍射极限的暴露平面。

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Polarized and non-polarized Raman spectroscopy of ZnO crystals: Method for determination of crystal growth and crystal plane orientation for nanomaterials

Analysis and determination of crystal orientation and exposed surface facets remain a challenge in nanomaterial science. In this work, we show that polarized and non-polarized Raman spectroscopy can be useful tools to determine crystal plane orientation and conveniently be applied to spatial dimensions limited only by the diffraction limit of the excitation laser. The methodology is exemplified for wurtzite structured ZnO. Three different crystal facets, (0001), (1 $urn:x-wiley:03770486:media:jrs6148:jrs6148-math-0007$ 00), and (11 $urn:x-wiley:03770486:media:jrs6148:jrs6148-math-0008$ 0), of ZnO are investigated with angle-resolved polarized Raman spectroscopy. The polarization direction dependences of the main Raman peaks are characterized and related to the experimental vibrational modes in the crystal lattice and corroborated by density functional theory (DFT) calculations using two different hybrid functionals. By exploiting the symmetry of the modes and differences in Raman intensity of the optically activated phonons, a simple model is derived for determining the relation between the polar and non-polar crystal orientation. The results are generalized to allow peak intensity ratio analysis using Raman spectroscopy with a non-polarized light source, making it compatible with Raman mapping, as well as to include a critical discussion on the ability to determine the crystal plane orientation and exposed crystal facets using this model for nanodimensional ZnO and equivalent models for other nanomaterials. As the approach allows for use of non-polarized light sources, near-field excitations and local plasmons can in an extension be utilized for the determination of crystal orientation and exposed planes in dimensions much smaller than the diffraction limit.

更新日期：2021-05-21

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