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Effect of Line Defects on the Electrical Transport Properties of Monolayer MoS2 Sheet

Sengupta, Amretashis and Saha, Dipankar and Niehaus, Thomas A and Mahapatra, Thomas A (2015) Effect of Line Defects on the Electrical Transport Properties of Monolayer MoS2 Sheet. In: IEEE TRANSACTIONS ON NANOTECHNOLOGY, 14 (1). pp. 51-56.

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Official URL: http://dx.doi.org/ 10.1109/TNANO.2014.2364038


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 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 MoS2 sheets. Our simulations show a two to four fold decrease in carrier conductance of MoS2 sheets in the presence of line defects as compared to that for the perfect sheet.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC, 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA
Keywords: Density functional tight-binding (DFTB); line defects; MoS2; non-equilibrium Green's function (NEGF)
Department/Centre: Division of Electrical Sciences > Electronic Systems Engineering (Formerly Centre for Electronic Design & Technology)
Date Deposited: 24 Feb 2015 05:46
Last Modified: 24 Feb 2015 05:46
URI: http://eprints.iisc.ac.in/id/eprint/50852

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