O2和H2O协同降解层状黑砷的研究
Co-operative Influence of O2 and H2O in the Degradation of Layered Black Arsenic
摘要：
层状黑砷（b-As）是近年来出现的一种新型各向异性二维半导体材料，在电子器件中有着广泛的应用。了解影响这种材料环境稳定性的因素对其应用仍然至关重要。本文采用第一性原理密度泛函理论（DFT）计算研究了b-As（010）和（101）表面在氧（O2）和水（H2O）存在下的稳定性。我们发现，（101）面的b-As可以很容易地氧化在O2的存在。在空气中含有水分的情况下，氧化的b-As表面有利地与H2O分子反应，以As（OH）3和AsO（OH）的形式挥发As，这导致b-As表面的降解，主要是在（101）表面上。这些预测是在良好的协议与实验的电子显微镜观察，从而证明了O2和H2O在环境条件下的层状b-As的降解的合作反应。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
