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首页> 外文期刊>ACS applied materials & interfaces >Greatly Enhanced Optical Absorption of a Defective MoS2 Monolayer through Oxygen Passivation
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Greatly Enhanced Optical Absorption of a Defective MoS2 Monolayer through Oxygen Passivation

机译：缺陷的MoS2单层膜通过氧气钝化的光吸收大大增强

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Structural defects in the molybdenum disulfide (MoS2) monolayer are widely reported and greatly degrade the transport and photoluminescence. However, how they influence the optical absorption properties remains unclear. In this work, by employing many-body perturbation theory calculations, we investigate the influence of sulfur vacancies (SVs), the main type of intrinsic defects in the MoS2 monolayer, on the optical absorption and exciton effect. Our calculations reveal that the presence of SVs creates localized midgap states in the bandgap, which results in a dramatic red-shift of the absorption peak and stronger absorbance in the visible light and near-infrared region. Nevertheless, the SVs can be finely repaired by oxygen passivation and are beneficial to the formation of the stable localized excitons, which greatly enhance the optical absorption in the spectral range. The defect-mediated/-engineered absorption mechanism is well understood, which offers insightful guides for improving the performance of two-dimensional dichalcogenide-based optoelectronic devices.
机译：广泛报道了二硫化钼（MoS2）单层中的结构缺陷，这大大降低了传输和光致发光。但是，它们如何影响光吸收性能仍不清楚。在这项工作中，通过采用多体摄动理论计算，我们研究了MoS2单层中固有缺陷的主要类型硫空位（SVs）对光吸收和激子效应的影响。我们的计算表明，SV的存在会在带隙中产生局部的中带隙状态，这会导致吸收峰出现剧烈的红移，并在可见光和近红外区域吸收更强。尽管如此，SVs可以通过氧钝化进行精细修复，并且有利于形成稳定的局部激子，从而极大地增强了光谱范围内的光吸收。缺陷介导的/工程吸收机制已广为人知，它为提高二维基于二硫化二氢的光电器件的性能提供了有见地的指导。

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