Abstract

Interface properties of monolayer blue phosphorus and low index metal surfaces has been studied using density functional method. Pd(111), Pd(110), Pd(100), Al(111), Au(110) and Ni(100) have been considered as electrodes in our calculations. To understand the chemistry of metal–blue phosphorene bonding, adsorption of individual atoms of these four metals on a blue phosphorus monolayer has also been studied. In addition to structural and electronic properties, barriers for charge injection at these metal blue phosphorus interfaces have been studied by calculating the Schottky and tunneling barrier heights. Al(111) surface appears to be the best Schottky contact for electron injection and Ni surface as tunnel contact among our chosen surfaces.

Graphic abstract

中文翻译：

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蓝色磷-金属界面的密度泛函研究

摘要

使用密度泛函方法研究了单层蓝磷和低折射率金属表面的界面特性。在我们的计算中，Pd（111），Pd（110），Pd（100），Al（111），Au（110）和Ni（100）被视为电极。为了了解金属与蓝色磷键的化学反应，还研究了这四种金属在蓝磷单层上的单个原子的吸附。除了结构和电子特性外，还通过计算肖特基和隧穿势垒高度研究了在这些金属蓝磷界面处注入电荷的势垒。Al（111）表面似乎是电子注入的最佳肖特基接触，而Ni表面则是我们选择的表面之间的隧道接触。

图形摘要