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Bandgap engineering of few-layered MoS2 with low concentrations of S vacancies

机译：具有低浓度S空缺的少数层MOS2的带隙工程

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摘要

Band-gap engineering of molybdenum disulfide (MoS _(2) ) by introducing vacancies is of particular interest owing to the potential optoelectronic applications. In this work, systematic density functional theory (DFT) calculations were carried out for few-layered 3R-MoS _(2) with different concentrations of S vacancies. All results revealed that the defect energy levels introduced on both sides of the Fermi level formed an intermediate band in the band gap. Both the edges of the intrinsic and intermediate bands of the structures with the same type of vacancies were generally closer to the Fermi level, and the gaps decreased as the number of layers increased from 2 to 4. The preferentially formed S vacancies at the top layer and the transition of defect types from point to line led to similar indirect band gaps for 2- and 4-layered 3R-MoS _(2) with a low bulk concentration (around 5%) of S vacancies. This is different from most reported results about transition metal dichalcogenide (TMD) materials that the indirect band gap decreases as the number of layers increases and the low concentrations of vacancies show negligible influence on the band gap value.
机译：由于潜在的光电应用，通过引入空位的钼二硫化钼（MOS _（2））的带间隙工程是特别感兴趣的。在这项工作中，具有不同浓度的S空位的少数层3R-MOS _（2）进行系统密度函数理论（DFT）计算。所有结果显示，在费米水平的两侧引入的缺陷能量水平在带隙中形成了中间带。具有相同类型空位的结构的内在和中间带的边缘通常与费米水平更接近，随着层数从2到4增加，间隙降低。在顶层的优先形成的S空位并且从点到线的缺陷类型转变为2-和4层3R-MOS _（2）的相似间接带间隙，其空位的低批量浓度（约5％）。这与大多数报道的关于过渡金属二甲基化物（TMD）材料的结果不同，即间接带隙随着层数的增加而降低，并且低浓度的空位显示对带隙值的可忽略不计的影响。

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