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Theoretical insights on the electro-thermal transport properties of monolayer MoS2 with line defects

Saha, Dipankar and Mahapatra, Santanu (2016) Theoretical insights on the electro-thermal transport properties of monolayer MoS2 with line defects. In: JOURNAL OF APPLIED PHYSICS, 119 (13).

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Official URL: http://dx.doi.org/10.1063/1.4945582


Two dimensional (2D) materials demonstrate several novel electrical, mechanical, and thermal properties which are quite distinctive to those of their bulk form. Among many others, one important potential application of the 2D material is its use in the field of energy harvesting. Owing to that, here we present a detailed study on electrical as well as thermal transport of monolayer MoS2, in quasi ballistic regime. Besides the perfect monolayer in its pristine form, we also consider various line defects which have been experimentally observed in mechanically exfoliated MoS2 samples. For calculating various parameters related to the electrical transmission, we employ the non-equilibrium Green's function-density functional theory combination. However, to obtain the phonon transmission, we take help of the parametrized Stillinger-Weber potential which can accurately delineate the inter-atomic interactions for the monolayer MoS2. Due to the presence of line defects, we observed significant reductions in both the charge carrier and the phonon transmissions through a monolayer MoS2 flake. Moreover, we also report a comparative analysis showing the temperature dependency of the thermoelectric figure of merit values, as obtained for the perfect as well as the other defective 2D samples. (C) 2016 AIP Publishing LLC.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the AMER INST PHYSICS, 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA
Department/Centre: Division of Electrical Sciences > Electronic Systems Engineering (Formerly Centre for Electronic Design & Technology)
Date Deposited: 17 May 2016 04:58
Last Modified: 17 May 2016 04:58
URI: http://eprints.iisc.ac.in/id/eprint/53834

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