| Cite this article as: Dong Wen-Xin,Li Tie-Ping,Zhang Li,Ding Ying-Chun,He Kai-Hua. First-principles study of the thermal transports and thermoelectric properties of MXene Hf2CF2 monolayer [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 046007 (in Chinese) |
| First-principles study of the thermal transports and thermoelectric properties of MXene Hf2CF2 monolayer |
| Hits 106 Download times 30 Received:November 28, 2023 Revised:December 20, 2023 |
| View Full Text View/Add Comment Download reader |
| DOI
10.19855/j.1000-0364.2025.046007 |
| Key Words
MXene Hf2CF2 monolayer thermoelectric property lattice thermal conductivity First-principles |
|
|
| Abstract
|
| As a new functional material, two dimension MXene materials have potential application in the thermoelectric field. In this work, we calculated the thermal transports and thermoelectric properties of the MXene Hf2CF2 monolayer by first-principles and solving Boltzmann transport equation for both phonon and electron components. First, the monolayer of Hf2CF2 monolayer is found to be stable in dynamic simulations. At room temperature, the calculated lattice thermal conductivities of Hf2CF2 is 14.25 Wm-1K-1, and decreases with increasing temperature. However, the electronic thermal conductivity increases with increasing temperature and doping concentration. In terms of electrical transport properties, the variation of electrical conductivity and Seebeck coefficient with carrier concentration is completely opposite, allowing the Seebeck coefficient and electrical conductivity to work together to produce excellent thermoelectric performance. Meanwhile, The largest value of power factor can reach 61.24 mW/(mK2) for the n-type MXene Hf2CF2 monolayer at 600 K. In addition, we also calculated the carrier mobility and found that it exhibits high anisotropy, with electron mobility significantly higher than hole mobility. This suggests that the thermoelectric performance of the material is likely dominated by n-type doping. Finally, the n-type MXene Hf2CF2 monolayer achieves an optimal figure of merit of 1.75 at 600 K and carrier concentration of 1.80×1013 cm-2. Our study indicates that the MXene Hf2CF2 monolayer is a potential high-performance n-type thermoelectric material. |
|
|
|
|
|
|
