4.3 Article

Closed-Loop Defect States in 2D Materials with Honeycomb Lattice Structure: Molybdenum Disulfide

出版社

WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.202100214

关键词

2D materials; defects; density functional theory; edge states; molybdenum disulfide

资金

  1. Helmholtz Initiative and Networking Funds [W2/W3-026, ExNet-0028]
  2. Deutsche Forschungsgemeinschaft [INST 270/290-1 FUGB]
  3. Projekt DEAL

向作者/读者索取更多资源

The study reveals that both triangular platelets and hole defects in MoS2 exhibit characteristic edge electronic states with high catalytic activity and structural stability, as well as a thermodynamic propensity to participate in sulfur exchange reactions.
Platelets and ribbons of monolayer molybdenum disulfide (MoS2) exhibit characteristic electronic states along the edges, which tend to decouple from the extended states in the interior of the 2D extended structure. Under sulfur excess specifically triangular platelets are formed, which exhibit 1D extended electronic states with a pronounced catalytic activity along the edges. The present density-functional-based investigation shows that very similar electronic states occur also along the edges of holes inside an otherwise perfect, extended MoS2 monolayer. For triangular defects, the edge states can delocalize around the hole. Density functional molecular dynamics simulations on 150 different nanoscale defect geometries and termination variants prove the high structural stability of hole defects in MoS2 against further reconstructions and a thermodynamic propensity to participate in sulfur exchange reactions.

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