Intrinsic structural defects in monolayer molybdenum disulfide

Monolayer molybdenum disulfide (MoS₂) is a two-dimensional direct band gap semiconductor with unique mechanical, electronic, optical, and chemical properties that can be utilized for novel nanoelectronics and optoelectronics devices. The performance of these devices strongly depends on the quality and defect morphology of the MoS₂ layers. Here we provide a systematic study of intrinsic structural defects in chemical vapor phase grown monolayer MoS₂, including point defects, dislocations, grain boundaries, and edges, via direct atomic resolution imaging, and explore their energy landscape and electronic properties using first-principles calculations. A rich variety of point defects and dislocation cores, distinct from those present in graphene, were observed in MoS₂. We discover that one-dimensional metallic wires can be created via two different types of 60 grain boundaries consisting of distinct 4-fold ring chains. A new type of edge reconstruction, representing a transition state during growth, was also identified, providing insights into the material growth mechanism. The atomic scale study of structural defects presented here brings new opportunities to tailor the properties of MoS₂ via controlled synthesis and defect engineering.