Abstract Functionalization of layered black phosphorus is valuable for engineering its chemical properties and enhancing the chemical stability. Here we report density functional theory calculations, through which we show that the phosphorus surface can be decorated by a few Lewis acids with stable interfacial binding, which preserves the band gap of monolayer black phosphorus with tunable band edge energies. The strong interfacial binding is mediated by a Lewis acid-base chemistry between the lone pair electrons in phosphorous and the electron accepting Lewis acids. We further show that magnetic moment can be introduced into phosphorus using the Lewis acids such as FeCl3. Furthermore, the surface modification can be responsive using the acylation chemistry. Our work thus shows that the chemical stability and electronic properties of black phosphorus can be finely tuned because of its rich chemistry.

中文翻译：

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使用路易斯酸对单层黑磷进行无损功能化：第一性原理研究

摘要 层状黑磷的功能化对于设计其化学性质和提高化学稳定性具有重要意义。在这里，我们报告了密度泛函理论计算，通过这些计算，我们表明磷表面可以被一些具有稳定界面结合的路易斯酸修饰，从而保留了具有可调带边能量的单层黑磷的带隙。强界面结合是由磷中的孤对电子和接受电子的路易斯酸之间的路易斯酸碱化学介导的。我们进一步表明，可以使用路易斯酸（如 FeCl3）将磁矩引入磷中。此外，表面改性可以使用酰化化学进行响应。