论文标题
单层磷脂的相图和超晶格结构（p $ _x $ c $ _ {1-x} $）
Phase diagram and superlattice structures of monolayer phosphorus carbide (P$_x$C$_{1-x}$)
论文作者
论文摘要
二维碳化物，p $ _x $ c $ _ {1-x} $的相位稳定性和特性，使用第一原理方法与群集扩展和蒙特卡洛模拟一起研究了。单层p $ _x $ c $ _ {1-x} $被发现是一个相位分离系统，表明在制造单层P $ _x $ _x $ c $ _ {1-x} $或Crystalline P $ _x $ _x $ _x $ _ c $ _ {1-x} $ thine fimss。然而，使用自下而上的设计方法来确定各种构图的稳定结构的稳定结构，这些结构是各种构图的$ _ {1-x} $，这些结构被证明是沿着扶手椅方向的交替碳和磷纳米骨的交替晶格。第一原理计算的结果表明，一旦产生了这些结构，它们就可以在机械上稳定。预计所有有序结构都是半导体，带隙范围为0.2至1.2 eV。此外，单层p $ _x $ c $ _ {1-x} $预计具有较高的载流子移动性，并且在紫外线区域中的光学吸收率高，随着p：c比率的增加，它显示出红移。这些属性使2D P $ _x $ c $ _ {1-x} $用于电子和光电应用应用程序的有希望的材料。
Phase stability and properties of two-dimensional phosphorus carbide, P$_x$C$_{1-x}$, are investigated using the first-principles method in combination with cluster expansion and Monte Carlo simulation. Monolayer P$_x$C$_{1-x}$ is found to be a phase separating system which indicates difficulty in fabricating monolayer P$_x$C$_{1-x}$ or crystalline P$_x$C$_{1-x}$ thin films. Nevertheless, a bottom-up design approach is used to determine the stable structures of P$_x$C$_{1-x}$ of various compositions which turn out to be superlattices consisting of alternating carbon and phosphorus nanoribbons along the armchair direction. Results of first-principles calculations indicate that once these structures are produced, they are mechanically and thermodynamically stable. All the ordered structures are predicted to be semiconductors, with band gap ranging from 0.2 to 1.2 eV. In addition, the monolayer P$_x$C$_{1-x}$ are predicted to have high carrier mobility, and high optical absorption in the ultraviolet region which shows a red-shift as the P:C ratio increases. These properties make 2D P$_x$C$_{1-x}$ promising materials for applications in electronics and optoelectronics.
