Institute of Electrical and Electronics Engineers, IEEE Transactions on Nanotechnology, 1(14), p. 51-56, 2015
DOI: 10.1109/tnano.2014.2364038
Full text: Unavailable
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 tight-binding (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.