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Layered molecular materials and especially MoS2 are already accepted aspromising candidates for nanoelectronics. In contrast to the bulk material, theobserved electron mobility in single-layer MoS2 is unexpectedly low. Here wereveal the occurrence of intrinsic defects in MoS2 layers, known as inversiondomains, where the layer changes its direction through a line defect. The linedefects are observed experimentally by atomic resolution TEM. The structureswere modeled and the stability and electronic properties of the defects werecalculated using quantum-mechanical calculations based on theDensity-Functional Tight-Binding method. The results of these calculationsindicate the occurrence of new states within the band gap of the semiconductingMoS2. The most stable non-stoichiometric defect structures are observedexperimentally, one of which contains metallic Mo-Mo bonds and another onebridging S atoms.

Line Defects in Molybdenum Disulfide Layers