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

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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 tightbinding (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.
Funding Information
  • Department of Science and Technology (DST)
  • Government of India (SR/S3/EECE/0151/2012)
  • DST
  • Government of India
  • DST Inspire Faculty (DST/INSPIRE/04/2013/000108)

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