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Institute of Electrical and Electronics Engineers, IEEE Transactions on Nanotechnology, 1(14), p. 51-56, 2015

DOI: 10.1109/tnano.2014.2364038

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

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

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.