Tunable lattice thermal conductivity of twisted bilayer MoS2

Mandal, S and Maity, I and Das, A and Jain, M and Maiti, PK (2022) Tunable lattice thermal conductivity of twisted bilayer MoS2. In: Physical Chemistry Chemical Physics, 22 . pp. 13860-13868.

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Abstract

We have studied the thermal conductivity (κ) of layered MoS2, a typical member of the transition metal dichalcogenide (TMDC) materials, using fully atomistic molecular dynamics simulations and Boltzmann transport equation (BTE) based first principles methods. We investigate the tuning of the thermal conductivity with the twist angle between two layers and found a decreasing trend of κ with the increase in the lattice constant of the moiré superlattice. The thermal conductivity at twist angle θ = 21.78° is found to be 72.03 W m−1 K−1 and for an angle of 2.87°, it reaches 54.48 W m−1 K−1, leading to a 32% reduction in the thermal conductivity. We use first principles calculations based on the BTE for phonons to give a microscopic origin of the decrease in thermal conductivity through anharmonic phonon scattering events and also reaffirm the MD simulation results for the monolayer and bilayer.

Item Type:	Journal Article
Publication:	Physical Chemistry Chemical Physics
Publisher:	Royal Society of Chemistry
Additional Information:	The copyright for this article belongs to the Royal Society of Chemistry.
Keywords:	Boltzmann equation; Calculations; Layered semiconductors; Molecular dynamics; Phonons; Thermal conductivity; Transition metals, Atomistic molecular dynamics simulations; Boltzmann's transport equations; Equation based; First principle method; Lattice thermal conductivity; Transition metal dichalcogenides (TMD); Tunables; Twist angles; Twisted bilayers; Two-layer, Molybdenum compounds
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	22 Jun 2022 09:28
Last Modified:	22 Jun 2022 09:28
URI:	https://eprints.iisc.ac.in/id/eprint/73935

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