Localization of edge states at triangular defects in periodic MoS2 monolayers

More than 150 different structural defects in periodic molybdenum disulfide (MoS2) monolayers were investigated systematically for the present study by density-functional calculations. All defects were chosen to be triangular, but of different size and distance from one another. Molecular-dynamics simulations proved the defect stability against temperature effects. The energetic properties of the defective MoS2 monolayers-especially the density of states-can be viewed as a combination of edge and bulk properties with the defect size being of dominating influence. A dependence on the defect-edge termination was present only in the very smallest defects. The definition of a localization parameter helps to characterize the grade of localization of the states. Finally, a strong influence of the defect distance on the electronic properties could not be observed, except for very small distances.

Automated summary

A systematic investigation was conducted on over 150 different structural defects in periodic molybdenum disulfide (MoS2) monolayers. Results showed that the size of defects has a dominating influence on the energetic properties, while the defect distance does not have a significant impact on the electronic properties.