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The structures and diffusion behaviors of point defects and their influences on the electronic properties of 2D stanene

机译：点缺陷的结构和扩散行为及其对二维锡电子性质的影响

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During the synthesis of stanene monolayers, defects are inevitably present and always affect the properties. Here we used ab initio calculations to systemically investigate the structures, diffusion behaviors and related properties of several kinds of typical point defects, including the Stone–Wales (SW) defect, single vacancy (SV-1(55|66) and SV-2(3|555)) and double vacancy (DV-1(5|8|5) and DV-2(555|777)) defects. Scanning tunneling microscopy (STM) images were also simulated to help experimentalists identify these defects in stanene. The investigation of structures and diffusion behaviors of the defects revealed that SW can be easily recovered by annealing due to its low reverse barrier, both SV-1(55|66) and SV-2(3|555) are the most stable SVs, the energetically favored DV-1(5|8|5) can be formed from two SVs coalescing together, and DV-2(555|777) can arise from DV-1(5|8|5) via bond rotation by overcoming a diffusion barrier of 0.89 eV. The point defects exhibit nontrivial influences on the electronic properties of stanene: SW can open a direct gap in the energy band without harm to the high-velocity carriers, SV-1(55|66) makes stanene metallic, and SV-2(3|555), DV-1(5|8|5) and DV-2(555|777) may change stanene to an indirect or direct band gap semiconductor. Spin orbit coupling (SOC) effects have visible influences on the electronic bands, specifically the band gaps. Our theoretical results may provide valuable insights into the identification of point defects in further experiments and the understanding of their effects on the electronic properties and potential applications of stanene.
机译：在合成锡单层过程中，不可避免地会出现缺陷，并且始终会影响性能。在这里，我们使用 ab initio 计算系统地研究了几种典型点缺陷的结构，扩散行为和相关特性，包括Stone-Wales（SW）缺陷，单空位（SV-1（55 | 66）和SV-2（3 | 555））和双空位（DV-1（5 | 8 | 5）和DV-2（555 | 777））缺陷。还模拟了扫描隧道显微镜（STM）图像，以帮助实验人员识别锡的这些缺陷。对缺陷的结构和扩散行为的研究表明，SW的反向势垒较低，因此可以通过退火轻松恢复，SV-1（55 | 66）和SV-2（3 | 555）都是最稳定的SV， DV-1（5 | 8 | 5）可以由两个合并在一起的SV组成，而DV-2（555 | 777）可以通过DV-1（5 | 8 | 5） via产生。 em>通过旋转0.89 eV的扩散势垒实现键旋转。点缺陷对锡的电子性能没有重要的影响：SW可以在能带中打开一个直接的缝隙而不会损害高速载流子; SV-1（55 | 66）使锡成为金属，而SV-2（3） | 555），DV-1（5 | 8 | 5）和DV-2（555 | 777）可以将stanene更改为间接或直接带隙半导体。自旋轨道耦合（SOC）效应对电子带（特别是带隙）有明显影响。我们的理论结果可能会为在进一步实验中识别点缺陷以及了解其对锡的电子性质和潜在应用的影响提供有价值的见解。

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