论文标题
部分可观测时空混沌系统的无模型预测
Co-operative Influence of O2 and H2O in the Degradation of Layered Black Arsenic
论文作者
论文摘要
分层黑砷（B-AS）最近成为一种新的各向异性二维（2D）半导体材料，并在电子设备中应用。了解影响该材料环境稳定性的因素对于其应用仍然至关重要。本文中，我们使用第一原理密度功能理论（DFT）计算来检查在存在氧（O2）和水（H2O）的情况下BAS（010）和（101）表面的稳定性。我们表明，B-AS的（101）表面很容易在O2存在下氧化。在空气中含有水分的情况下，氧化的B-AS表面与H2O分子有利反应，如AS（OH）3和ASO（OH）的形式挥发，这导致BAS表面的降解，主要是在（101）表面上。这些预测与实验电子显微镜观测非常吻合，因此证明了O2和H2O在环境条件下分层B-AS降解中的合作反应性。
Layered black arsenic (b-As) has recently emerged as a new anisotropic two-dimensional (2D) semiconducting material with applications in electronic devices. Understanding factors affecting the ambient stability of this material remains crucial for its applications. Herein we use first-principles density functional theory (DFT) calculations to examine the stability of the (010) and (101) surfaces of b-As in the presence of oxygen (O2) and water (H2O). We show that the (101) surface of b-As can easily oxidize in presence of O2. In the presence of moisture contained in air, the oxidized b-As surfaces favorably react with H2O molecules to volatilize As in the form of As(OH)3 and AsO(OH), which results in the degradation of the b-As surface, predominantly across the (101) surface. These predictions are in good agreement with experimental electron microscopy observations, thus demonstrating the co-operative reactivity of O2 and H2O in the degradation of layered b-As under ambient conditions.
