Using first-principles calculations, we investigate selected defects in blue phosphorene (BlueP). For a single-vacancy (SV) defect, a 5–9 structure is energetically favorable, and for a double-vacancy defect, a 5–8–5 or 555–777 structure is. A P adatom favors the top adsorption site. Scanning tunneling microscopy images are simulated to aid the experimental identification of the defects. Formation of a Stone–Wales defect is found to be most likely, but it can be reverted by thermal annealing. Calculated migration and transformation barriers show that a SV defect can migrate easily. Both a SV defect and a P adatom induce a magnetic moment, thus turning BlueP into a magnetic semiconductor. It turns out that all of the defects under investigation enhance the ability of BlueP to absorb sunlight.

中文翻译：

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蓝色磷的点缺陷

使用第一性原理计算，我们研究了蓝色磷（BlueP）中的选定缺陷。对于单空位（SV）缺陷，在能量上有利于5–9结构，而对于双空位缺陷，则在5–8–5或555–777结构上是有利的。AP吸附剂偏向顶部吸附位。模拟扫描隧道显微镜图像，以帮助对缺陷进行实验识别。人们发现最有可能形成Stone-Wales缺陷，但可以通过热退火将其恢复。计算得出的迁移和转化障碍表明，SV缺陷很容易迁移。SV缺陷和P原子都感应磁矩，从而将BlueP转变为磁性半导体。事实证明，所有正在研究的缺陷都增强了BlueP吸收阳光的能力。