Effect of Line Defects on the Electrical Transport Properties of Monolayer MoS $_{\bf 2}$ Sheet

We present a computational study on the impact of line defects on the electronic properties of monolayer MoS
₂
. Four different kinds of line defects with Mo and S as the bridging atoms, consistent with recent theoretical and experimental observations, are considered herein. We employ the density functional tightbinding (DFTB) method with a Slater-Koster-type DFTB-CP2K basis set for evaluating the material properties of perfect and the various defective MoS
₂
sheets. The transmission spectra are computed with a DFTB-non-equilibrium Green's function formalism. We also perform a detailed analysis of the carrier transmission pathways under a small bias and investigate the phase of the transmission eigenstates of the defective MoS
₂
sheets. Our simulations show a two to four fold decrease in carrier conductance of MoS
₂
sheets in the presence of line defects as compared to that for the perfect sheet.