Comparative Thermal Conductivity of Transition Metal Dichalcogenide (TMD) MX2 (M=MO, W; X=S, TE) Bilayers:Amolecular Dynamic Study
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Department of Mechanical and Production Engineering(MPE), Islamic University of Technology(IUT), Board Bazar, Gazipur-1704, Bangladesh
Abstract
Hetero bilayers composed of two-dimensional transition metal dichalcogenides demonstrate
remarkable performance in nanoscale electronic devices through the vertical stacking of
individual layers. Nanotechnology has been primarily advanced by the emergence of two dimensional materials. Therefore, it is crucial for materials researchers to offer accurate
descriptions of these materials specific to their intended applications. This material may be
examined using two standard methodologies. Classical Mechanics and Density Functional
Theory (DFT) served as two examples of theoretical models. This study aims to evaluate
thermal conductivity using Molecular Dynamics (MD) simulation. The simulation utilizes the
LAMMPS program. Interatomic potentials, such as the Lennard-Jones and Stillinger-Weber
potentials, are employed to obtain intermediate results. This study investigates the in-plane
thermal conductivities of MoTe2–MoTe2, MoTe2–WS2, and WTe2–WTe2 hetero bilayers
through nonequilibrium molecular dynamics simulations. This study explicitly examines the
impacts of system size and temperature-dependent interactions. The analysis indicates that as
temperature increases from 100 to 500 K, thermal conductivity decreases in proportion to the
rise in thermal radiation. Moreover, a reduction in system length results in decreased heat
conductivity and radiation across all temperature ranges. Adjusting the system's breadth,
provided that its heat conductivity remains largely unchanged within acceptable limits. The
MoTe2-MoTe2 homo bilayer exhibited reduced thermal conductivity at elevated temperatures
due to enhanced phonon-phonon scattering. A more significant reduction in the MoTe₂-WS₂
hetero bilayer was noted, attributed in part to phonon mismatch and interface scattering. The
reduction becomes increasingly subtle with rising temperatures. The low thermal conductivity
in the WTe₂-WTe₂ pairing is due to its composition of heavier atomic elements and specific
interlayer bonds, which result in increased phonon anharmonicity and scattering. At high
temperatures, heat transport was influenced by system dynamics and phonon spectra. This
research elucidates the influence of temperature, system dynamics, and structural properties on
the modulation of thermal conductivity in transition metal dichalcogenide hetero bilayers.
Therefore, it provides suggestions for altering their exceptional thermal properties relevant to
thermoelectric and nanoelectronics applications.
Description
Supervised by
Prof. Dr. Md. Rezwanul Karim,
Department of Production and Mechanical Engineering(MPE),
Islamic University of Technology (IUT)
Board Bazar, Gazipur-1704, Bangladesh
This thesis is submitted in partial fulfillment of the requirement for the degree of Bachelor of Science in Mechanical and Production Engineering, 2024
Keywords
Hetero-bilayer, thermal conductivity, TMD
Citation
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