含杂质磷烯的化学修饰和稳定性：第一性原理研究
Chemical modifications and stability of phosphorene with impurities: A first principles study
摘要：
我们进行了系统的第一性原理研究磷烯在典型的单价（氢，氟）和二价（氧）杂质的存在下。我们的模拟结果表明，磷烯分解成弱键的一维（1D）链后，单面和双面氢化和氢化。尽管一个相当大的准粒子带隙（2.29 eV），完全氢化磷烯被发现是动态不稳定的。相比之下，磷烯的完全吸收产生稳定的结构，是带隙为2.27 eV的间接带隙半导体。我们还表明，从气相中的磷烯是显着更有可能比氢化，由于相对较低的能量势垒的解离吸附的F2（0.19 eV）相比，H2（2.54 eV）。在低浓度下，单价杂质倾向于形成规则的原子行磷烯，尽管由于高迁移势垒（H2和F2分别为1.09和2.81 eV），这种模式似乎不容易实现。磷烯的氧化被证明是一个性质不同的过程。特别是，我们观察到磷烯氧化后的不稳定性，导致在高浓度的杂质下形成无序的无定形结构。
英文摘要：
We perform a systematic first-principles study of phosphorene in the presence of typical monovalent (hydrogen, fluorine) and divalent (oxygen) impurities. The results of our modeling suggest a decomposition of phosphorene into weakly bonded one-dimensional (1D) chains upon single- and double-side hydrogenation and fluorination. In spite of a sizable quasiparticle band gap (2.29 eV), fully hydrogenated phosphorene found to be dynamically unstable. In contrast, full fluorination of phosphorene gives rise to a stable structure, being an indirect gap semiconductor with the band gap of 2.27 eV. We also show that fluorination of phosphorene from the gas phase is significantly more likely than hydrogenation due to the relatively low energy barrier for the dissociative adsorption of F2 (0.19 eV) compared to H2 (2.54 eV). At low concentrations, monovalent impurities tend to form regular atomic rows phosphorene, though such patterns do not seem to be easily achievable due to high migration barriers (1.09 and 2.81 eV for H2 and F2, respectively). Oxidation of phosphorene is shown to be a qualitatively different process. Particularly, we observe instability of phosphorene upon oxidation, leading to the formation of disordered amorphous-like structures at high concentrations of impurities.
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