二维IV族单硫族化合物的空位和氧化
Vacancies and oxidation of 2D group-IV monochalcogenides
摘要：
用密度泛函理论研究了SnS，SnSe，GeS，GeSe的单硫族化合物单分子膜中的点缺陷.几个稳定的配置被发现的氧缺陷，但是我们给出的证据表明，这些材料是不太容易氧化比磷，与单硫族化物是等电子的，并共享相同的正交结构。预计并发的氧缺陷是空位和替位氧。我们表明，它是积极有利的氧被纳入层取代硫族元素（OS/Se缺陷），和不同的大多数其他缺陷的调查，这种缺陷保留了材料的电子结构。因此，我们建议，退火处理可以是有用的功能材料的处理，由于存在的缺陷的损失机制是不可取的。
英文摘要：
Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence that these materials are less prone to oxidation than phosphorene, with which monochalcogenides are isoelectronic and share the same orthorhombic structure. Concurrent oxygen defects are expected to be vacancies and substitutional oxygen. We show that it is energetically favorable oxygen be incorporated into the layers substituting for a chalcogen (O S/Se defects), and different from most of the other defects investigated, this defect preserves the electronic structure of the material. Thus, we suggest that annealing treatments can be useful for the treatment of functional materials where loss mechanisms due to the presence of defects are undesirable.
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