Localization of edge states at triangular defects in periodic Mo S2 monolayers
Research output: Contribution to journal › Research article › Contributed › peer-review
Contributors
Abstract
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.
Details
| Original language | English |
|---|---|
| Article number | 064001 |
| Journal | Physical review materials |
| Volume | 5 |
| Issue number | 6 |
| Publication status | Published - Jun 2021 |
| Peer-reviewed | Yes |