Half Layer By Half Layer Growth of a Blue Phosphorene Monolayer on a GaN(001) Substrate
Half Layer By Half Layer Growth of a Blue Phosphorene Monolayer on a GaN(001) Substrate
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GaN(001) 衬底上蓝色磷烯单层的半层生长
DOI：
10.1103/physrevlett.118.046101
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发表时间：
2017
影响因子：
8.6
通讯作者：
Zhang Zhenyu
中科院分区：
文献类型：
--
作者：
Zeng Jiang;Cui Ping;Zhang Zhenyu
黑磷烯（BlackP）是一种由单层垂直波纹状磷原子组成的新型二维材料，具有高载流子迁移率和巨大的应用潜力。蓝磷烯（BlueP）是BlackP的一种同素异形体，具有其自身的吸引人的性质，由更平坦排列的磷原子层组成。到目前为止，BlackP或BlueP的直接增长仍然是一个艰巨的挑战。使用第一性原理方法，在这里，我们建立了一个新的动力学途径，通过外延生长制造蓝P。我们系统的能量研究表明，BlackP和BlueP单层可以很容易地稳定在Cu（111），Au（111）和GaN（001）衬底上。半导体GaN（001）通过有趣的半层接半层（HLBHL）生长机制进一步显示出对于制造BlueP是上级的。在该方案中，GaN（001）表面首先优先被半层磷吸附原子覆盖，然后添加另一半。一旦形成，这样的蓝P单分子层是化学稳定的，测试usingab initiomolecular动力学模拟。这里发现的HLBHL生长机制可以实现高质量BlueP的大规模生产，也可以有助于实现BlackP和其他2D材料的外延生长。
Black phosphorene (BlackP), consisting of a vertically corrugated yet single layer of phosphorus atoms, is a latest member of the expanding two-dimensional (2D) materials family with high carrier mobility and immense application potentials. Blue phosphorene (BlueP), an allotrope of BlackP with appealing properties of its own, consists of a more flatly arranged layer of phosphorus atoms. To date, direct growth of either BlackP or BlueP remains a daunting challenge. Using first-principles approaches, here we establish a novel kinetic pathway for fabricating BlueP via epitaxial growth. Our systematic energetic studies reveal that both BlackP and BlueP monolayers can be readily stabilized on Cu(111), Au(111), and GaN(001) substrates. The semiconducting GaN(001) is further shown to be superior for fabricating BlueP, through an intriguing half-layer-by-half-layer (HLBHL) growth mechanism. Within this scheme, the GaN(001) surface is first preferentially covered by a half layer of phosphorus adatoms, followed by the addition of the other half. Once formed, such a BlueP monolayer is thermodynamically stable, as tested usingab initiomolecular dynamics simulations. The HLBHL growth mechanism discovered here may enable mass production of high-quality BlueP, and could also be instrumental in achieving epitaxial growth of BlackP and other 2D materials.