论文标题
1T-sandwich结构中低热导率的稳定行为，具有不同的组件
The stable behavior of low thermal conductivity in 1T-sandwich structure with different components
论文作者
论文摘要
设计具有较低热导率（\ k {appa}）的材料是对热保护，热隔热，热电等的需求。在本文中，基于“启动第一原理计算”，我们建议使用低\ k {appa}设计材料的1t-sandwich结构的框架。 1t-sandwich的结构与众所周知的过渡金属二甲化合物（TMD）相同，但中间平面上有轻碳原子。使用不同的原子填充外部位置，将一些新型的二维材料构建为研究案例，即MG2C，Janus MGBEC，BE2C和MO2C。通过系统和比较研究，\ k {appa}的计算分别为3.74、8.26、14.80、5.13 w/mk。一致的值表示在1t-sandwich结构中低\ k {appa}的稳定行为，对组件不敏感。我们的研究将有助于设计具有可靠的传热性能的高级功能材料，以减少不可避免的杂质的影响。
Designing materials with low thermal conductivity (\k{appa}) is of demand for thermal protection, heat insulation, thermoelectricity, etc. In this paper, based on the start-of-art first-principles calculations, we propose a framework of a 1T-sandwich structure for designing materials with low \k{appa}. The 1T-sandwich structure is the same as the well-known transition metal dichalcogenide (TMD) but with light Carbon atoms in the middle plane. Using different atoms to fill the outer positions, a few novel two-dimensional materials are constructed as study cases, i.e., Mg2C, Janus MgBeC, Be2C, and Mo2C. With a systematic and comparative study, the \k{appa} are calculated to be 3.74, 8.26, 14.80, 5.13 W/mK, respectively. The consistent values indicate the stable behavior of low \k{appa} in the 1T-sandwich structure, being insensitive to the component. Our study would help design advanced functional materials with reliable heat transfer performance for practical applications, which reduces the influence of unavoidable impurities.
