Oxygen Defects in Phosphorene
Oxygen Defects in Phosphorene
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DOI：
10.1103/physrevlett.114.046801
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发表时间：
2015-01-28
影响因子：
8.6
通讯作者：
Neto, A. H. Castro
中科院分区：
文献类型：
--
作者：
Ziletti, A.;Carvalho, A.;Neto, A. H. Castro
氧的表面反应是磷烯降解的根本原因。使用第一性原理计算，我们表明，对于每个氧原子吸附到磷烯有一个能量释放约2 eV。虽然最稳定的氧吸附形式是电惰性的，并且仅导致晶格的微小畸变，但是存在在差距中引入深施主和/或受主能级的低能亚稳形式。我们还提出了一个磷烯氧化机制，涉及活性悬挂氧原子，我们认为，悬挂氧原子增加磷烯的亲水性。
Surface reactions with oxygen are a fundamental cause of the degradation of phosphorene. Using first-principles calculations, we show that for each oxygen atom adsorbed onto phosphorene there is an energy release of about 2 eV. Although the most stable oxygen adsorbed forms are electrically inactive and lead only to minor distortions of the lattice, there are low energy metastable forms which introduce deep donor and/or acceptor levels in the gap. We also propose a mechanism for phosphorene oxidation involving reactive dangling oxygen atoms and we suggest that dangling oxygen atoms increase the hydrophilicity of phosphorene.