%0 Journal Article
%T Effect of line defects on the electrical transport properties of monolayer MoS$_{2}$ sheet
%A Amretashis Sengupta
%A Dipankar Saha
%A Thomas A. Niehaus
%A Santanu Mahapatra
%J Physics
%D 2014
%I arXiv
%R 10.1109/TNANO.2014.2364038
%X 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.
%U http://arxiv.org/abs/1401.4553v2