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Theoretical characterisation of point defects on a MoS2 monolayer by scanning tunnelling microscopy

机译：通过扫描隧道显微镜对MoS2单层上点缺陷的理论表征

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Different S and Mo vacancies as well as their corresponding antisite defects in a free-standing MoS2 monolayer are analysed by means of scanning tunnelling microscopy (STM) simulations. Our theoretical methodology, based on the Keldysh nonequilibrium Green function formalism within the density functional theory (DFT) approach, is applied to simulate STM images for different voltages and tip heights. Combining the geometrical and electronic effects, all features of the different STM images can be explained, providing a valuable guide for future experiments. Our results confirm previous reports on S atom imaging, but also reveal a strong dependence on the applied bias for vacancies and antisite defects that include extra S atoms. By contrast, when additional Mo atoms cover the S vacancies, the MoS2 gap vanishes and a bias-independent bright protrusion is obtained in the STM image. Finally, we show that the inclusion of these point defects promotes the emergence of reactive dangling bonds that may act as efficient adsorption sites for external adsorbates.
机译：通过扫描隧道显微镜（STM）模拟，分析了独立的MoS2单层中不同的S和Mo空位及其相应的抗位点缺陷。我们的理论方法基于密度泛函理论（DFT）方法中的Keldysh非平衡格林函数形式论，被用于模拟不同电压和尖端高度的STM图像。结合几何效应和电子效应，可以解释不同STM图像的所有功能，为将来的实验提供有价值的指导。我们的结果证实了先前有关S原子成像的报道，但也显示出对空位和包括额外S原子的反位缺陷所施加的偏倚的强烈依赖性。相反，当另外的Mo原子覆盖S空位时，MoS2间隙消失，并且在STM图像中获得了与偏压无关的明亮突起。最后，我们表明，这些点缺陷的引入促进了反应性悬挂键的出现，该悬挂键可能充当外部被吸附物的有效吸附位点。

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