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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Two-Dimensional Black Phosphorus Carbide: Rippling and Formation of Nanotubes
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Two-Dimensional Black Phosphorus Carbide: Rippling and Formation of Nanotubes

机译：二维黑色磷化物：纳米管的波纹和形成

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摘要

The allotropes of a new layered material, phosphorus carbide (PC), have been predicted recently, and a few of these predicted structures have already been successfully fabricated. Herein, by using first-principles calculations, we investigate the effects of rippling an alpha-PC monolayer, one of the most stable modifications of layered PC, under large compressive strains. Similar to phosphorene, layered PC is found to have the extraordinary ability to bend and form ripples with large curvatures under a sufficiently large strain applied along its armchair direction. The band gap, work function, and Young's modulus of a rippled alpha-PC monolayer are predicted to be highly tunable by strain engineering. Moreover, a direct-indirect band gap transition is observed under compressive strains in the range from 6% to 11%. Another important feature of the alpha-PC monolayer rippled along the armchair direction is the possibility of its rolling to a PC nanotube (PCNT) under an extreme compressive strain. These tubes of different sizes exhibit high thermal stability, possess a comparably high Young's modulus, and a well tunable band gap which can vary from 0 to 0.95 eV. In addition, for both structures, rippled alpha-PC and PCNTs, the changes of their properties under compressive strain are explained in terms of the modification of their structural parameters.
机译：新的层状材料的同素异形体，磷合金（PC），最近被预测，而其中的一些预测结构已经成功制造。在这里，通过第一原理计算，我们研究荡漾α-PC单层，多层PC的最稳定的修改之一，下大压缩应变的效果。类似于磷杂环，分层PC被发现具有弯曲非凡能力和具有大曲率的波纹形式的足够大的应变下沿其扶手椅方向施加。的带隙，功函数，和单层预测一个波纹的α-PC的杨氏模量是通过应变工程高度可调。此外，直接间接带隙跃迁是根据压缩应变观察范围为6％至11％。沿着扶手椅方向波纹所述α-PC单层的另一个重要特征是其滚动的一个极端压缩应变下一个PC碳纳米管（PCNT）的可能性。不同尺寸的这些管显示出高的热稳定性，具有相当高的杨氏模量，和一良好的可调谐的带隙，其可变化从0到0.95电子伏特。此外，对于这两种结构，波纹的α-PC和PCNTs，它们的性质的压缩应变下的变化在它们的结构参数的修改来解释。

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