Theoretical insights on the electro-thermal transport properties of monolayer MoS{sub 2} with line defects
- Nano-Scale Device Research Laboratory, Department of Electronic Systems Engineering, Indian Institute of Science, Bangalore 560012 (India)
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 MoS{sub 2}, 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 MoS{sub 2} 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 MoS{sub 2}. Due to the presence of line defects, we observed significant reductions in both the charge carrier and the phonon transmissions through a monolayer MoS{sub 2} 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.
- OSTI ID:
- 22594552
- Journal Information:
- Journal of Applied Physics, Vol. 119, Issue 13; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CHARGE CARRIERS
DENSITY FUNCTIONAL METHOD
ELECTRICAL PROPERTIES
EQUILIBRIUM
GREEN FUNCTION
LINE DEFECTS
MECHANICAL PROPERTIES
MOLYBDENUM SULFIDES
PHONONS
SILICON OXIDES
THERMODYNAMIC PROPERTIES
TRANSPORT THEORY
TWO-DIMENSIONAL CALCULATIONS