论文标题
多层六角硼硝化硼（H-BN）的构象环境中的晶格动力学传达到特殊的红外光学响应
Lattice dynamics in the conformational environment of multilayered hexagonal boron nitride (h-BN) conveys to peculiar infrared optical responses
论文作者
论文摘要
在六角硼（H-BN）纳米结构中堆叠不匹配会影响其光子，机械和热性能。为了访问有关分层合奏的堆叠配置的信息，需要高度复杂的技术（例如X射线光发射光谱或电子显微镜）。相反，在这里，通过利用H-BN的几何和化学性质，我们展示了基于缩短平面间距离的简单结构模型如何产生有效的电荷密度。在晶格动力学描述的非分析部分中考虑这些问题使得访问有关以红外光谱法为特征的实验样品中不同堆叠变体组成的信息。结果是通过密度功能理论获得的，并通过各种功能和假近似值确认。即使该方法显示在H-BN上，结论也更为笼统，并显示了如何将有效的介电模型视为任何分层材料振动结构的有价值的理论途径。
Stacking mismatches in hexagonal boron nitride (h-BN) nanostructures affect their photonic, mechanical, and thermal properties. To access information about the stacked configuration of layered ensembles, highly sophisticated techniques like X-ray photoemission spectroscopy or electron microscopy are necessary. Here, instead, by taking advantage of the geometrical and chemical nature of h-BN, we show how simple structural models, based on shortened interplanar distances, can produce effective charge densities. Accounting these in the non-analytical part of the lattice dynamical description makes it possible to access information about the composition of differently stacked variants in experimental samples characterized by infrared spectroscopy. The results are obtained by density functional theory and confirmed by various functionals and pseudopotential approximations. Even though the method is shown on h-BN, the conclusions are more general and show how effective dielectric models can be considered as valuable theoretical pathways for the vibrational structure of any layered material.
