Effect of Line Defects on the Electrical Transport Properties of Monolayer MoS Sheet

We present a computational study on the impact of line defects on the electronic properties of monolayer MoS₂. 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 MoS₂ 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 MoS₂ sheets. Our simulations show a two to four fold decrease in carrier conductance of MoS₂ sheets in the presence of line defects as compared to that for the perfect sheet.