The stable behavior of low thermal conductivity in 1T-sandwich structure with different components
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2022
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| _version_ | 1866909226451861504 |
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| author | Zhou, E Wu, Jing Shen, Chen Zhang, Hongbin Qin, Guangzhao |
| author_facet | Zhou, E Wu, Jing Shen, Chen Zhang, Hongbin Qin, Guangzhao |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2202_07343 |
| institution | arXiv |
| publishDate | 2022 |
| record_format | arxiv |
| spellingShingle | The stable behavior of low thermal conductivity in 1T-sandwich structure with different components Zhou, E Wu, Jing Shen, Chen Zhang, Hongbin Qin, Guangzhao Materials Science Chemical Physics Computational Physics 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. |
| title | The stable behavior of low thermal conductivity in 1T-sandwich structure with different components |
| topic | Materials Science Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2202.07343 |