Phosphorene, the monolayer form of (black) phosphorus, was recently exfoliated from its bulk counterpart. Phosphorene oxide, by analogy to graphene oxide, is expected to have novel chemical and electronic properties, and may provide an alternative route to the synthesis of phosphorene. In this research, the physical and chemical properties of phosphorene oxide including its formation by oxygen adsorption on the bare phosphorene was investigated. Analysis of the phonon dispersion curves finds stoichiometric and non-stoichiometric oxide configurations to be stable at ambient conditions, thus suggesting that the oxygen adsorption may not degrade the phosphorene. The nature of the band gap of the oxides depends on the degree of functionalization of phosphorene; an indirect gap is predicted for the non-stoichiometric configurations, whereas a direct gap is predicted for the stoichiometric oxide. Application of mechanical strain or an external electric field leads to tunability of the band gap of the phosphorene oxide. In contrast to the case of the bare phosphorene, dependence of the diode-like asymmetric current–voltage response on the degree of stoichiometry is predicted for the phosphorene oxide.

中文翻译：

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氧化磷：新型二维材料的稳定性和电子性能†

磷，（黑）磷的单层形式，最近从其主体中剥离。类似于氧化石墨烯，氧化磷有望具有新颖的化学和电子性质，并且可以提供合成磷烯的替代途径。在这项研究中，研究了氧化膦的物理和化学性质，包括通过在裸露的氧化磷上的氧吸附而形成的氧化物。对声子弥散曲线的分析发现，化学计量和非化学计量的氧化物构型在环境条件下是稳定的，因此表明氧的吸附可能不会降解磷。氧化物的带隙的性质取决于磷的官能化程度。对于非化学计量构型，可以预测存在间接间隙，而化学计量的氧化物将预测出直接的间隙。机械应变或外部电场的施加导致氧化膦的带隙的可调性。与裸phosphor光的情况相反，对于氧化phosphor，可以预测二极管状不对称电流-电压响应对化学计量度的依赖性。