Abstract
Designing materials with low thermal conductivity (κ) is of demand for thermal protection, heat insulation, thermoelectricity, etc. In this paper, based on the state-of-the-art first-principles calculations, we propose a framework of a 1T-sandwich structure for designing materials with low κ. The 1T-sandwich structure is the same as the well-known transition metal dichalcogenide 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 κ are calculated to be 3.74, 8.26, 14.80, and 5.13 W/mK, respectively. The consistent values indicate the stable behavior of low κ 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.
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