Abstract The contacted properties of metal substrates with single layer (monolayer) blue phosphorus are calculated by first principles. We analyze the charge transfer, atomic orbital overlap, electronic properties and potential barrier at the interface of metal contacted blue phosphorene (BuleP) to understand how to effectively inject electrons from the metal into the contacted blue phosphorus. We inquire into interfacial effect of blue phosphorene directly in contact with five representative metallic substrates – Au (111), Ag(111), Al(111), Co(111) and Sc(0001), which are having minimal lattice mismatch with the BlueP. We find that the contact properties of these five metals are ohmic contact and schottky contact. Of the five different contact metals, Co-BlueP heterojunction has the best electrical conductivity. The lower SBH in the Al contact can also lead to a good substrate for a Schottky contact for the heterojunction. These results can provide guidance for the future design of BlueP-based electronic devices and for the exploration of new low-dimensional semiconductor transport processes.

中文翻译：

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蓝磷与金属的界面效应

摘要 利用第一性原理计算了金属基体与单层（单层）蓝磷的接触性能。我们分析了金属接触蓝磷烯 (BuleP) 界面处的电荷转移、原子轨道重叠、电子特性和势垒，以了解如何有效地将电子从金属注入接触蓝磷。我们研究了蓝色磷烯直接与五种代表性金属基材接触的界面效应 - Au（111）、Ag（111）、Al（111）、Co（111）和 Sc（0001），它们与蓝P。我们发现这五种金属的接触特性是欧姆接触和肖特基接触。在五种不同的接触金属中，Co-BlueP 异质结具有最好的导电性。Al 接触中较低的 SBH 也可以为异质结的肖特基接触提供良好的衬底。这些结果可以为基于 BlueP 的电子设备的未来设计和探索新的低维半导体传输过程提供指导。