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, an atomistic perspective on the modulation of thermal transport properties in monolayer through strategic defect engineering, specifically the introduction of sulfur vacancies is proposed. Using a combination of molecular dynamics simulations and lattice dynamics calculations, how various distributions of sulfur vacancies (ranging from random to periodically arranged configurations) affect its thermal conductivity is shown. Notably, it is observed 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 (2D) 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.

中文翻译：

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缺陷工程在 MoS2${\rm MoS}{_2}$ 中的超晶格热调制


是研究最广泛和最有前途的过渡金属二硫化物之一。它的受欢迎程度源于单层相的有趣特性，它可以作为许多应用的基本模块。在本文中，提出了一个原子论视角，即通过战略缺陷工程来调节单层热传输特性，特别是引入硫空位。通过结合分子动力学模拟和晶格动力学计算，显示了硫空位的各种分布（从随机到周期排列的配置）如何影响其热导率。值得注意的是，据观察，某些周期性排列恢复了原始系统的热导率，因为施加的超周期性促进了声子和光学声子之间的相互作用最小化。这项研究加深了对二维 （2D） 材料中声子热传输的理解，并为纳米级器件中的声子工程引入了不同的观点，为通过量身定制的热管理策略提高器件性能和寿命提供了途径。