期刊
PHYSICAL REVIEW MATERIALS
卷 5, 期 6, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.5.064001
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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.
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.
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