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,…