Degradation of phosphorene in air: understanding at atomic level
Degradation of phosphorene in air: understanding at atomic level
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DOI：
10.1088/2053-1583/3/2/025011
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发表时间：
2016-06-01
期刊：
影响因子：
5.5
通讯作者：
Karna, Shashi P.
中科院分区：
文献类型：
--
作者：
Wang, Gaoxue;Slough, William J.;Karna, Shashi P.
磷杂环戊二烯是一种具有直接带隙、高载流子迁移率和各向异性电子性质的二维材料。然而，发现基于磷光体的电子器件在暴露于空气时降解。在本文中，我们提供了一个原子水平的理解磷烯的稳定性，在其与O-2和H2O的相互作用。基于密度泛函理论和第一性原理分子动力学计算的结果表明，在室温下，O-2可以在磷烯上自发解离。H2O不会与原始磷烯强烈相互作用，然而，如果磷烯首先被氧化，则可能发生放热反应。首先氧化，然后与水发生放热反应的途径是基于磷的器件在空气中化学降解的最可能途径。
Phosphorene is a promising two-dimensional (2D) material with a direct band gap, high carrier mobility, and anisotropic electronic properties. Phosphorene-based electronic devices, however, are found to degrade upon exposure to air. In this paper, we provide an atomic level understanding of the stability of phosphorene in terms of its interaction with O-2 and H2O. The results based on density functional theory together with first principles molecular dynamics calculations show that O-2 could the spontaneously dissociate on phosphorene at room temperature. H2O will not strongly interact with pristine phosphorene, however, an exothermic reaction could occur if phosphorene is first oxidized. The pathway of oxidation first, followed by exothermic reaction with water is the most likely route for the chemical degradation of phosphorene-based devices in air.