Structure of Blue Phosphorus Grown on Au(111) Surface Revisited,The Journal of Physical Chemistry C

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Structure of Blue Phosphorus Grown on Au(111) Surface Revisited
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-01-10 , DOI: 10.1021/acs.jpcc.9b10511
Songtao Zhao _{1,

2} , Jia Lin Zhang _{3,

4} , Wei Chen _{3,

4} , Zhenyu Li ₁

Affiliation

Blue phosphorus (BlueP) is predicted as a new two-dimensional allotrope of black phosphorus with a great potential in electronic device applications. Recently, the growth of BlueP on Au(111) surface has been demonstrated by several groups. However, there is still a controversy surrounding the exact structure of BlueP on Au(111). Herein, by combining the stochastic surface walking (SSW) global optimization algorithm and a neural network potential, we successfully identify the structure model of BlueP on Au(111), which is consistent with all recent experimental observations. It turns out that what has been grown on Au(111) in recent experiments is a single-layer structure composed of Au atom-connected BlueP fragments. As a substrate to grow BlueP, the Au(111) surface suffers from the too strong Au–P interaction. Possible ways to grow continuous single layer BlueP are suggested.

中文翻译：

再谈Au（111）表面生长的蓝色磷的结构

蓝磷（BlueP）有望成为一种新型的黑磷二维同素异形体，在电子设备应用中具有巨大的潜力。最近，几个小组已经证明了BlueP在Au（111）表面上的生长。然而，围绕Au（111）上BlueP的确切结构仍然存在争议。本文中，通过结合随机表面行走（SSW）全局优化算法和神经网络潜力，我们成功地确定了Au（111）上BlueP的结构模型，这与最近的所有实验观察结果都是一致的。结果表明，最近的实验在Au（111）上生长的是由Au原子连接的BlueP片段组成的单层结构。作为生长BlueP的基质，Au（111）表面受到过强的Au-P相互作用的影响。

更新日期：2020-01-10

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