Enhancing heat transport in MoS2 via defect-engineering

TL;DR

This study investigates how defect engineering, specifically sulfur vacancies, can modulate and potentially enhance the thermal transport properties of monolayer MoS2, a promising 2D material for various applications.

Contribution

It introduces an atomistic approach combining simulations to show how defect arrangements influence thermal conductivity in MoS2, revealing pathways for phonon engineering.

Findings

Periodic vacancy arrangements can restore thermal conductivity to pristine levels.

Certain defect distributions minimize phonon interactions, enhancing heat transport.

Defect engineering offers a new strategy for thermal management in 2D materials.

Abstract

MoS2 is one of the most investigated and promising transition-metal dichalcogenides. Its popularity stems from the interesting properties of the monolayer phase, which can serve as the fundamental block for numerous applications. In this paper, we propose an atomistic perspective on the modulation of thermal transport properties in monolayer MoS2 through strategic defect engineering, specifically the introduction of sulfur vacancies. Using a combination of molecular dynamics simulations and lattice dynamics calculations, we show how various distributions of sulfur vacancies -- ranging from random to periodically arranged configurations -- affect its thermal conductivity. Notably, we observe that certain periodic arrangements restore the thermal conductivity of the pristine system, due to a minimized interaction between acoustic and optical phonons facilitated by the imposed superperiodicity. This research deepens the understanding of phononic heat transport in two-dimensional materials and introduces a different point-of-view for phonon engineering in nanoscale devices, offering a pathway to enhance device performance and longevity through tailored thermal management strategies.