Thermal transport in single-layer MoS₂ nanoribbons (SLMOSNRs) has been comprehensively studied using equilibrium molecular dynamics (EMD) simulations based on the Green–Kubo formulation. The room-temperature thermal conductivity of a pristine ~ 10 nm × 4 nm zigzag MoS₂ nanoribbon is computed to be ~ 117 W m⁻¹ K⁻¹ using the Stillinger–Weber (SW) interatomic potential. The thermal conductivity is also studied as a function of temperature and the dimensions of the sample. The thermal conductivity of SLMOSNRs is found to decrease with increasing temperature due to increased phonon–phonon Umklapp scattering, while it shows the opposite trend as the length is increased. With increasing length, the thermal conductivity initially increases rapidly but gradually less so. The thermal conductivity exhibits a similar trend with increasing sample width. Moreover, the impact of defect engineering, an effective tool for tailoring the thermal transport in single-layer MoS₂ by considering various defects, namely point vacancies, bi-vacancies, and edge vacancies, is studied. The results of this study show that the thermal conductivity of SLMOSNRs with defects is significantly reduced compared with their pristine counterparts. The reduction of the thermal conductivity with increasing defect concentration is greater at low than high concentration. To study the underlying mechanism responsible for such characteristics, the phonon density of states (PDOS) of SLMOSNRs is calculated. This study provides a detailed demonstration of how the thermal transport characteristics of MoS₂ nanostructures can be tuned, promoting the potential application of MoS₂ in thermoelectric and nanoelectronic devices.

中文翻译：

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单层MoS 2纳米带的可调热导率：平衡分子动力学研究

单层MoS ₂纳米带（SLMOSNRs）中的热传递已使用基于Green-Kubo公式的平衡分子动力学（EMD）模拟进行了全面研究。原始的〜10 nm×4 nm之字形MoS ₂纳米带的室温导热系数经计算为〜117 W m ^-1  K ^-1利用斯蒂林格-韦伯（SW）的原子间势。还研究了热导率与温度和样品尺寸的关系。发现SLMOSNRs的热导率由于声子–声子Umklapp散射的增加而随温度的升高而降低，而随着长度的增加，它呈现出相反的趋势。随着长度的增加，热导率开始迅速增加，但逐渐减小。随着样品宽度的增加，热导率表现出相似的趋势。此外，缺陷工程的影响，它是定制单层MoS _2中热传递的有效工具通过考虑各种缺陷，即点空位，双空位和边空位，进行了研究。这项研究的结果表明，与原始SLMOSNRs相比，具有缺陷的SLMOSNRs的导热系数显着降低。随着缺陷浓度的增加，导热系数的降低在低浓度下要大于高浓度。为了研究引起这种特性的潜在机理，计算了SLMOSNRs的声子态密度（PDOS）。这项研究详细说明了如何调整MoS ₂纳米结构的热传输特性，从而促进了MoS ₂在热电和纳米电子设备中的潜在应用。