论文标题
通过独特的边缘重建消除磷酸纳米苯的边缘电子和声子状态
Eliminating edge electronic and phonon states of phosphorene nanoribbon by unique edge reconstruction
论文作者
论文摘要
边缘终止在确定2D材料的性质中起着至关重要的作用。通过执行引人注目的初始模拟，在双层磷烯中揭示了最低能量的U-EDGE [ZZ（U）]重建。与原始的重建相比，这种重建可降低60％的边缘能量，并且几乎没有能量屏障，这意味着它应该是现实中的主导优势。具有这种重建的磷纳米替比的电子带结构类似于固有的2D层，该层显示出几乎无金带的特性。尽管ZZ（U）改变了磷烯纳米苯（PNR）的拓扑，但模拟的TEM，STEM和STM图像表明很难识别它。一种可能的识别方法是IR/拉曼分析，因为ZZ（U）边缘会极大地改变振动模式。除了原始和klein边缘，它还增加了PNR 1.4和2.3倍的导热率。
Edge termination plays a vital role in determining the properties of 2D materials. By performing compelling ab initio simulations, a lowest-energy U-edge [ZZ(U)] reconstruction is revealed in the bilayer phosphorene. Such reconstruction reduces 60% edge energy compared with the pristine one and occurs almost without energy barrier, implying it should be the dominating edge in reality. The electronic band structure of phosphorene nanoribbon with such reconstruction resembles that of intrinsic 2D layer, exhibiting nearly edgeless band characteristics. Although ZZ(U) changes the topology of phosphorene nanoribbon (PNR), simulated TEM, STEM and STM images indicates it is very hard to be identified. One possible identify method is IR/Raman analyses because ZZ(U) edge alters vibrational modes dramatically. Beyond, it also increases the thermal conductivity of PNR 1.4 and 2.3 times than the pristine and Klein edges.
