Phonon thermal conductivity and vacancy engineering of the MoTe2/h-BN van der Waals heterostructure

S Javed and S Tasnim and P Das and AKMM Morshed, MATERIALS TODAY COMMUNICATIONS, 49, 113647 (2025).

DOI: 10.1016/j.mtcomm.2025.113647

The MoTe2/h-BN heterostructure has attracted considerable attention in recent years due to its unique electrical, thermal, and optical properties, making it a promising candidate for next-generation thermoelectric, spintronic, and optoelectronic applications. However, a comprehensive understanding of its thermal transport behavior remains widely unexplored. In this study, we aim to bridge this gap by providing a detailed analysis of the inplane phonon thermal conductivity (PTC) of MoTe2/h-BN nanosheet using Non-Equilibrium Molecular Dynamics (NEMD) Simulation. Remarkably, the PTC of MoTe2 is significantly enhanced by approximately 7.3 times, increasing from similar to 42.55 W/m K to similar to 312.50 W/m K when combined with hexagonal boron nitride (h-BN) to form a van der Waals heterostructure. Our results also reveal that the in-plane phonon transport is strongly influenced by factors such as nanosheet size, system temperature, crystallographic orientation (zigzag and armchair), and vacancy type and concentration. Specifically, increasing the nanosheet size from 20 to 300 nm leads to a similar to 14.5 times enhancement in PTC, while elevating the temperature from 100 K to 600 K results in a modest 24 % decrease. Moreover, introducing vacancies at a concentration of 2 % reduces the PTC by 40 % for point defects and 42 % for edge defects, with point defects causing a more pronounced suppression than edge defects. Additionally, the zigzag orientation consistently exhibits higher thermal conductivity than the armchair direction. These variations are attributed to the complex interplay of various phonon scattering mechanisms that govern thermal energy transport through the nanosheet. To further elucidate the underlying phonon dynamics, the phonon density of states for pristine h-BN, MoTe2, and MoTe2/h-BN have been calculated, offering insights into the vibrational contributions to thermal transport. This comprehensive study deepens our fundamental understanding of phonon thermal transport in MoTe2/h-BN heterostructures, paving the way for the rational design of next-generation nanodevices with efficient thermal management capabilities.

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