  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.
