Elimination of S Vacancy as the Cause for the n-Type Behavior of MoS2 from the First-Principles Perspective,The Journal of Physical Chemistry Letters

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Elimination of S Vacancy as the Cause for the n-Type Behavior of MoS2 from the First-Principles Perspective
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2018-09-19 00:00:00 , DOI: 10.1021/acs.jpclett.8b02591
Ming-Hui Shang _{1,

2} , Huilin Hou ₁ , Jinju Zheng ₁ , Zuobao Yang ₁ , Jing Zhang ₃ , Shihao Wei ₃ , Xiangmei Duan ₃ , Weiyou Yang ₁

Affiliation

Molybdenum disulfide (2H-MoS₂) based low-dimensional nanostructure materials have great potential for applications in electronic and optoelectronic devices. However, some of the properties such as the origin of the native n-type electrical conductivity (EC) observed in these materials still remain elusive. Here, the defect properties in the 2H-MoS₂ bulk system are systematically investigated by first-principles calculation to address these issues. We find that the S vacancy V_S with low formation energy cannot be the origin of n-type EC owing to its deep defect levels within the valence band region. All other donor defects such as antisite Mo_S or Mo interstitial Mo_I also have deep levels that can trap electrons leading to depressed EC. S_Mo and S_I could be the origin of the p-type EC in 2H-MoS₂, but the concentrations are expected to be rather low due to their high formation energies and can only be enhanced under S-rich/Mo-poor conditions. These results provide the underlying insights on the defect properties 2H-MoS₂ and explain well the experimental observations.

中文翻译：

从第一性原理的观点来看，消除S空位是MoS ₂ n型行为的原因

基于二硫化钼（2H-MoS ₂）的低维纳米结构材料在电子和光电设备中具有巨大的应用潜力。但是，在这些材料中观察到的某些属性（例如原始n型电导率（EC）的起源）仍然难以捉摸。在这里，通过第一性原理计算系统地研究了2H-MoS ₂本体系统中的缺陷性质，以解决这些问题。我们发现具有低形成能的S空位V _S由于在价带区域内的深缺陷水平而不能成为n型EC的起源。所有其他供体缺陷，例如反位Mo _S或Mo间质Mo _I还具有很深的能级，可以捕获电子从而导致EC降低。S _Mo和S _I可能是2H-MoS _2中p型EC的起源，但是由于它们的高形成能，其浓度预计会很低，并且只能在富S / Mo贫的条件下才能提高。这些结果为缺陷性质2H-MoS ₂提供了潜在的见解，并很好地解释了实验观察结果。

更新日期：2018-09-19

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