论文标题
分层材料的剪切和呼吸模式
Shear and breathing modes of layered materials
论文作者
论文摘要
由于其科学和技术相关性,分层材料(LMS),例如石墨,六角形硼硼和过渡金属二核化剂。拉曼和红外光谱镜是确定广泛特性的准确,无损的方法,包括层数和层间相互作用的强度。在这里,我们提出了一种通用方法,可以预测用于光学活性剪切和层式磨损模式的频率和图层数量($ n $)之间的完整光谱风扇图,包括$ n \ geq 2 $相同的层的任何多层的层呼吸模式。为了实现这一目标,我们结合了一个一维机械模型的正常模式的描述,并将其描述为将点组的演变描述为$ n $的函数的对称参数。然后,组理论用于识别哪些模式是拉曼和/或红外活动,并为任何由相同层组成的堆栈提供光活性模式的图表。我们在直接在材料云门户网站上可用的开源工具中实现了该方法和算法,以帮助任何研究人员对此类图的预测和解释。我们的工作将支持未来的所有努力,并在已知却没有调查的LMS的RAMAN和红外线表征。
Layered materials (LMs), such as graphite, hexagonal boron nitride, and transition-metal dichalcogenides, are at the centre of an ever increasing research effort, due to their scientific and technological relevance. Raman and infrared spectroscopies are accurate, non-destructive, approaches to determine a wide range of properties, including the number of layers and the strength of the interlayer interactions. Here, we present a general approach to predict the complete spectroscopic fan diagrams, i.e., the relations between frequencies and number of layers, $N$, for the optically-active shear and layer-breathing modes of any multilayer comprising $N \geq 2$ identical layers. In order to achieve this, we combine a description of the normal modes in terms of a one-dimensional mechanical model, with symmetry arguments that describe the evolution of the point group as a function of $N$. Group theory is then used to identify which modes are Raman and/or infrared active, and to provide diagrams of the optically-active modes for any stack composed of identical layers. We implement the method and algorithms in an open-source tool directly available on the Materials Cloud portal, to assist any researcher in the prediction and interpretation of such diagrams. Our work will underpin all future efforts on Raman and Infrared characterization of known, and yet not investigated, LMs.