Two-Dimensional Metallic/Semiconducting MoS₂ under Biaxial Strain

In this work, we present biaxial strain-induced modification in the structural and electronic properties of a MoS2 hybrid structure made of a metallic (1T) ribbon embedded in the semiconducting (2H) phase. The results are based on density-functional theory. Biaxial strain is gradually applied on the hybrid structure, and the structural modifications are monitored. The MoS2 hybrid material was found to be stable up to 6% (extension) and −4% (compression) strain. The onset of bending and breaking of the 2D material was identified and correlated to its electronic behavior. The alteration of the density of states with biaxial strain was also investigated and revealed the enhancement of either the metallic or the semiconducting character of the hybrid depending on the amount and direction of strain. There is also a clear mapping of the structural asymmetry of the interfaces in the material to the anisotropy in its electronic features. This anisotropy becomes more pronounced as the strain on the material increases. Our results shed light on the relevance of the morphology and electronic properties and allow us to tailor these properties through straining. In the end we discuss the relevance of this material in realizing novel nanoelectronic devices with tunable properties related to sensing, nanopore materials for sequencing, etc.