The stable behavior of low thermal conductivity in 1T-sandwich structure with different components

TL;DR

This study introduces a 1T-sandwich structure framework for designing low thermal conductivity materials, demonstrating stable low ppa values across different compositions using first-principles calculations.

Contribution

The paper proposes a novel 1T-sandwich structure design for low ppa materials and shows its stability across various component configurations.

Findings

Low ppa values are stable across different 1T-sandwich structures.

The ppa values range from 3.74 to 14.80 W/mK for studied materials.

The structure's low ppa is insensitive to component variations.

Abstract

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.