Thermal transport properties of monolayer MoSe2 with defects
Thermal transport properties of monolayer MoSe2 with defects
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缺陷单层MoSe2的热传输特性
DOI：
10.1039/d0cp00047g
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发表时间：
2020-03-14
影响因子：
3.3
通讯作者：
Wang, Bao-Tian
中科院分区：
文献类型：
--
作者：
Ma, Jiang-Jiang;Zheng, Jing-Jing;Wang, Bao-Tian
二维二硒化钼（MoSe 2）作为一种新型的过渡金属二硫属化合物（TMD），由于其在热电和纳米电子器件方面的潜在应用而受到广泛关注。在这里，单层MoSe 2的热导率及其对模拟尺寸和缺陷的响应进行了非平衡分子动力学模拟研究。随着样品长度的增加，单层MoSe 2纳米带的热导率表现出增强，但它是不敏感的宽度。在室温下，单层MoSe 2沿沿着扶手椅和锯齿形方向的热导率分别为17.758和18.932 W（m K）（-1），与前人的结果一致。还通过改变空位的浓度从0.1%到0.5%来研究缺陷对热导率的影响。结果表明，缺陷浓度的增加将大大抑制热导率。具有Mo空位的0.5%缺陷浓度可导致热导率降低约43%。这样的研究将提供一个很好的洞察到可调的热输运的潜在应用，不仅单层MoSe 2，但也有许多其他TMD。
Two-dimensional (2D) molybdenum diselenide (MoSe2) as one of the ultrathin transition metal dichalcogenides (TMDs) has attracted considerable attention because of its potential applications in thermoelectric and nano-electronic devices. Here, the thermal conductivity of monolayer MoSe2 and its responses to simulated size and defects are studied by nonequilibrium molecular dynamics simulations. With the increase of sample length, the thermal conductivity of monolayer MoSe2 nanoribbons exhibits an enhancement whereas it is insensitive to the width. At room temperature, the thermal conductivities of monolayer MoSe2 along armchair and zigzag directions are 17.758 and 18.932 W (m K)(-1), respectively, which are consistent with previous results. The impact of defects on thermal conductivity has also been studied by varying the concentration of the vacancy from 0.1% to 0.5%. The results show that an increase of the defect concentration will greatly suppress the thermal conductivity. The 0.5% defect concentration with a Mo vacancy can result in a thermal conductivity reduction of similar to 43%. Such a study would provide a good insight into the tunable thermal transport for potential applications of not only monolayer MoSe2, but also many other TMDs.