论文标题
X射线吸收光谱研究研究
Rhombohedral and Turbostratic Boron Nitride Polytypes Investigated by X-ray Absorption Spectroscopy
论文作者
论文摘要
菱形的SP2杂交硝酸硼（R-BN）的电子结构的特征是X射线吸收近边结构光谱。测量在硼和氮K-Edges（1s）上进行，并用第一原理密度的功能理论计算来解释，包括通过应用核心孔进行的最终状态效应。我们表明，可以通过化学移位差异区分不同的2D平面多型型，例如菱形，双胞胎菱形，六边形和涡轮构元。特别是，B 1S边缘处的化学位移对涡轮构型多型型具有重要意义。这意味着可以通过不同多型和晶格平面的叠加来调整带隙。
The electronic structure of rhombohedral sp2 hybridized boron nitride (r-BN) is characterized by X-ray absorption near-edge structure spectroscopy. Measurements are performed at the boron and nitrogen K-edges (1s) and interpreted with first-principles density functional theory calculations, including final state effects by applying a core-hole. We show that it is possible to distinguish between different 2D planar polytypes such as rhombohedral, twinned rhombohedral, hexagonal and turbostratic BN by the difference in chemical shifts. In particular, the chemical shift at the B 1s-edge is shown to be significant for the turbostratic polytype. This implies that the band gap can be tuned by a superposition of different polytypes and stacking of lattice planes.
