Various types of defects in MoS${}_2$ monolayers and their influence on the electronic structure and transport properties have been studied using the density-functional-based tight-binding method in conjunction with the Green's function approach. Intrinsic defects in MoS${}_2$ monolayers significantly affect their electronic properties. Even at low concentration they considerably alter the quantum conductance. While the electron transport is practically isotropic in pristine MoS${}_2$, strong anisotropy is observed in the presence of defects. Localized midgap states are observed in semiconducting MoS${}_2$ that do not contribute to the conductivity but direction-dependent scatter the current, and that the conductivity is strongly reduced across line defects and selected grain boundary models.

• Received 4 October 2013

DOI:https://doi.org/10.1103/PhysRevB.88.245440