Effect of line defects on the electrical transport properties of   monolayer MoS$_{2}$ 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 tight-binding (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 is computed with a DFTB-Non-Equilibrium Greens Function (NEGF) formalism. We also perform a detailed analysis of the carrier transmission pathways under a small bias and investigate the phase shifts in the transmission eigenstates of the defective MoS2 sheets. Our simulations show a 2-4 folds decrease in carrier conductance of MoS2 sheets in the presence of line defects as compared to that for the perfect sheet. 
Amretashis Sengupta, Dipankar Saha, Thomas A. Niehaus and Santanu   Mahapatra
cond-mat.mtrl-sci