论文标题
从头算的库拉曼光谱库，用于自动识别2D材料
A library of ab initio Raman spectra for automated identification of 2D materials
论文作者
论文摘要
拉曼光谱法经常用于识别2D材料的组成，结构和层厚度。在这里，我们描述了一种有效的第一原理工作流程，用于计算使用局部原子轨道基集的三阶扰动理论中固体共振的一阶拉曼光谱。该方法用于获得从计算2D材料数据库（C2DB）中选择的733个不同单层的拉曼光谱。我们针对15位已知单层的可用实验数据进行基准测试计算方案。此外，我们提出了一个自动程序，用于根据输入实验性拉曼频谱识别材料，并为MOS $ _2 $（H-phase）和WTE $ _2 $（t $^\ prime $ -phase）进行说明。 C2DB可以免费获得所有材料的拉曼光谱和不同激发频率和极化配置。我们的全面且易于访问的图书馆\ textit {ab litio}拉曼光谱对于2D材料领域的理论家和实验学家都应该很有价值
Raman spectroscopy is frequently used to identify composition, structure and layer thickness of 2D materials. Here, we describe an efficient first-principles workflow for calculating resonant first-order Raman spectra of solids within third-order perturbation theory employing a localized atomic orbital basis set. The method is used to obtain the Raman spectra of 733 different monolayers selected from the computational 2D materials database (C2DB). We benchmark the computational scheme against available experimental data for 15 known monolayers. Furthermore, we propose an automatic procedure for identifying a material based on an input experimental Raman spectrum and illustrate it for the cases of MoS$_2$ (H-phase) and WTe$_2$ (T$^\prime$-phase). The Raman spectra of all materials at different excitation frequencies and polarization configurations are freely available from the C2DB. Our comprehensive and easily accessible library of \textit{ab initio} Raman spectra should be valuable for both theoreticians and experimentalists in the field of 2D materials
